inchi
stringlengths 17
86
| smiles
stringlengths 1
28
| rotational_constant_a
float64 0
620k
| rotational_constant_b
float64 0.34
438
| rotational_constant_c
float64 0.33
283
| dipole_moment
float64 0
29.6
| polarizability
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zero_point_energy
float64 0.02
0.27
| u0
float64 -714.57
-40.48
| u298
float64 -714.56
-40.48
| h298
float64 -714.56
-40.48
| g298
float64 -714.6
-40.5
| heat_capacity
float64 6
47
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
|
CC1=CNC=C1
| 8.67353
| 3.34371
| 2.44992
| 1.6978
| 55.32
| -0.1982
| 0.0533
| 0.2515
| 528.9258
| 0.109903
| -249.395323
| -249.38964
| -249.388696
| -249.424242
| 20.948
|
InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
|
CC1=CNC=N1
| 9.00788
| 3.50963
| 2.56569
| 3.3147
| 51.32
| -0.2157
| 0.0376
| 0.2533
| 500.6403
| 0.098598
| -265.457424
| -265.451994
| -265.45105
| -265.486153
| 19.536
|
InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3
|
CC1=COC=C1
| 8.94272
| 3.37005
| 2.48533
| 0.8398
| 51.11
| -0.2183
| 0.025
| 0.2434
| 512.5694
| 0.097541
| -269.263476
| -269.25813
| -269.257186
| -269.292093
| 19.399
|
InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3
|
CC1=COC=N1
| 9.29377
| 3.53254
| 2.60086
| 1.3204
| 47.12
| -0.2395
| 0.0074
| 0.2468
| 485.0096
| 0.086195
| -285.326726
| -285.321574
| -285.32063
| -285.355221
| 18.123
|
InChI=1S/C4H6N2/c5-4-1-2-6-3-4/h1-3,6H,5H2
|
NC1=CNC=C1
| 8.86789
| 3.46013
| 2.49766
| 1.8044
| 51.67
| -0.1741
| 0.0558
| 0.2299
| 500.1351
| 0.098959
| -265.43852
| -265.432959
| -265.432015
| -265.467025
| 20.983
|
InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)
|
NC1=CNC=N1
| 9.23894
| 3.65185
| 2.62644
| 3.0074
| 47.82
| -0.1849
| 0.0391
| 0.2241
| 471.183
| 0.087869
| -281.504579
| -281.499371
| -281.498427
| -281.532762
| 19.414
|
InChI=1S/C4H5NO/c5-4-1-2-6-3-4/h1-3H,5H2
|
NC1=COC=C1
| 9.15078
| 3.49098
| 2.53565
| 1.7218
| 47.62
| -0.1947
| 0.029
| 0.2237
| 483.7409
| 0.086736
| -285.306999
| -285.301863
| -285.300919
| -285.33518
| 19.259
|
InChI=1S/C3H4N2O/c4-3-1-6-2-5-3/h1-2H,4H2
|
NC1=COC=N1
| 9.54923
| 3.68153
| 2.66498
| 1.6737
| 43.75
| -0.2057
| 0.0107
| 0.2164
| 455.3577
| 0.075457
| -301.373831
| -301.368911
| -301.367967
| -301.401842
| 17.986
|
InChI=1S/C4H5NO/c6-4-1-2-5-3-4/h1-3,5-6H
|
OC1=CNC=C1
| 8.97547
| 3.51643
| 2.52657
| 1.6811
| 47.51
| -0.1864
| 0.05
| 0.2364
| 480.4033
| 0.086407
| -285.316421
| -285.311084
| -285.31014
| -285.344731
| 19.995
|
InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h1-2,6H,(H,4,5)
|
OC1=CNC=N1
| 9.37443
| 3.72661
| 2.66657
| 2.8207
| 43.71
| -0.2006
| 0.0315
| 0.2321
| 450.9127
| 0.075668
| -301.385442
| -301.380615
| -301.379671
| -301.413294
| 18.065
|
InChI=1S/C3H3NO2/c5-3-1-6-2-4-3/h1-2,5H
|
OC1=COC=N1
| 9.6847
| 3.7549
| 2.70582
| 0.4508
| 39.79
| -0.2242
| 0.001
| 0.2252
| 435.5044
| 0.063161
| -321.252793
| -321.24821
| -321.247265
| -321.280543
| 16.639
|
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
|
CN1C=CC=C1
| 8.71953
| 3.56689
| 2.57362
| 2.0318
| 55.54
| -0.2006
| 0.0463
| 0.2469
| 510.1975
| 0.110002
| -249.387499
| -249.381908
| -249.380963
| -249.416542
| 20.193
|
InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
|
CN1C=CN=C1
| 9.19623
| 3.61466
| 2.63799
| 3.9054
| 51.11
| -0.2216
| 0.0324
| 0.2541
| 488.8221
| 0.098859
| -265.44727
| -265.441887
| -265.440943
| -265.476219
| 18.783
|
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
|
C1=CC=CC=C1
| 5.71227
| 5.71175
| 2.85601
| 0
| 57.28
| -0.2475
| 0.0029
| 0.2503
| 456.6788
| 0.100175
| -232.164586
| -232.160188
| -232.159244
| -232.192047
| 17.214
|
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
|
C1=CC=NC=C1
| 6.06065
| 5.83683
| 2.97332
| 2.1103
| 53.03
| -0.2518
| -0.0225
| 0.2293
| 432.2254
| 0.088683
| -248.211932
| -248.207665
| -248.206721
| -248.239325
| 16.093
|
InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
|
C1=CN=CC=N1
| 6.4337
| 5.94958
| 3.09109
| 0
| 49.2
| -0.2493
| -0.0511
| 0.1982
| 408.933
| 0.07674
| -264.255612
| -264.251446
| -264.250502
| -264.282954
| 15.146
|
InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
|
C1=CN=CN=C1
| 6.30165
| 6.09672
| 3.09875
| 2.2031
| 48.47
| -0.2531
| -0.0415
| 0.2116
| 408.2875
| 0.076933
| -264.261826
| -264.257646
| -264.256702
| -264.289179
| 15.138
|
InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H
|
C1=NC=NC=N1
| 6.4674
| 6.46702
| 3.2336
| 0.0001
| 43.74
| -0.2768
| -0.0554
| 0.2214
| 384.8085
| 0.065246
| -280.31408
| -280.30997
| -280.309026
| -280.341405
| 14.209
|
InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3
|
CC(C)(C)C#C
| 4.51049
| 2.68409
| 2.68378
| 0.6082
| 62.05
| -0.2585
| 0.0629
| 0.3214
| 624.7654
| 0.140054
| -234.476516
| -234.468849
| -234.467905
| -234.506959
| 28.513
|
InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
|
CC(C)(C)C#N
| 4.48834
| 2.74542
| 2.74525
| 3.9525
| 56.9
| -0.3156
| 0.0438
| 0.3594
| 602.0353
| 0.129886
| -250.585843
| -250.578524
| -250.57758
| -250.616127
| 26.404
|
InChI=1S/C4H8N2/c1-4(2,6)3-5/h6H2,1-2H3
|
CC(C)(N)C#N
| 4.64233
| 2.79473
| 2.74828
| 2.8519
| 53.67
| -0.2675
| 0.0349
| 0.3024
| 580.9124
| 0.119019
| -266.630629
| -266.623452
| -266.622508
| -266.660779
| 25.93
|
InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3
|
CC(C)(O)C#C
| 4.76694
| 2.76751
| 2.71134
| 1.7721
| 54.93
| -0.2589
| 0.0425
| 0.3014
| 587.1297
| 0.116168
| -270.399081
| -270.391629
| -270.390685
| -270.429359
| 27.393
|
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
|
CC(C)(O)C#N
| 4.7465
| 2.83377
| 2.77452
| 4.8465
| 49.98
| -0.2931
| 0.0216
| 0.3148
| 564.648
| 0.105718
| -286.506282
| -286.499096
| -286.498152
| -286.5365
| 25.46
|
InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3
|
CC(C)(C)C=O
| 4.42313
| 2.76203
| 2.72257
| 2.5692
| 56.92
| -0.247
| -0.0179
| 0.2291
| 611.1634
| 0.139975
| -271.656372
| -271.648691
| -271.647747
| -271.687368
| 27.295
|
InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3
|
CC(C)(O)C=O
| 4.6175
| 2.83829
| 2.80928
| 2.8176
| 49.7
| -0.2523
| -0.0258
| 0.2265
| 570.0556
| 0.115843
| -307.582044
| -307.57441
| -307.573465
| -307.613529
| 26.432
|
InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3
|
CC(C)(C)CO
| 4.38057
| 2.60111
| 2.59415
| 1.3469
| 59.72
| -0.2638
| 0.0725
| 0.3363
| 650.4504
| 0.163869
| -272.841336
| -272.83319
| -272.832246
| -272.872437
| 29.797
|
InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3
|
CC(C)(O)CO
| 4.50357
| 2.67369
| 2.67044
| 0.1987
| 52.67
| -0.2619
| 0.0727
| 0.3346
| 609.3369
| 0.139933
| -308.769557
| -308.761514
| -308.76057
| -308.800675
| 28.879
|
InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3
|
CCC(C)(C)C
| 4.2679
| 2.47516
| 2.46634
| 0.0414
| 66.63
| -0.3031
| 0.0748
| 0.378
| 704.4105
| 0.187572
| -236.917458
| -236.909222
| -236.908277
| -236.948672
| 30.906
|
InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3
|
CCC(C)(C)O
| 4.5327
| 2.58644
| 2.52034
| 1.3435
| 59.74
| -0.2601
| 0.0658
| 0.3259
| 660.7696
| 0.163685
| -272.84753
| -272.839427
| -272.838483
| -272.878675
| 29.948
|
InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3
|
COC(C)(C)C
| 4.35981
| 2.71989
| 2.7163
| 1.0896
| 60.03
| -0.2455
| 0.079
| 0.3245
| 644.1742
| 0.163225
| -272.835594
| -272.827416
| -272.826471
| -272.867062
| 29.597
|
InChI=1S/C5H6O/c1-3-4-5(2)6/h1-2H3
|
CC#CC(C)=O
| 9.59568
| 1.744
| 1.50329
| 3.5644
| 56.61
| -0.2532
| -0.0449
| 0.2082
| 786.3721
| 0.093473
| -269.230258
| -269.222736
| -269.221792
| -269.263526
| 23.826
|
InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H3,(H2,5,6)
|
CC#CC(N)=O
| 10.67595
| 1.75821
| 1.52399
| 4.0759
| 52.6
| -0.2502
| -0.016
| 0.2342
| 756.8071
| 0.082966
| -285.30044
| -285.292874
| -285.29193
| -285.334226
| 23.663
|
InChI=1S/C6H10/c1-4-5-6(2)3/h6H,1-3H3
|
CC#CC(C)C
| 7.4644
| 1.70877
| 1.47982
| 0.1156
| 65.24
| -0.2404
| 0.0633
| 0.3036
| 861.2875
| 0.140828
| -234.486176
| -234.478004
| -234.477059
| -234.519337
| 27.581
|
InChI=1S/C5H8O/c1-3-4-5(2)6/h5-6H,1-2H3/t5-/m1/s1
|
CC#CC(C)O
| 8.01526
| 1.71359
| 1.49741
| 1.89
| 57.94
| -0.2492
| 0.0416
| 0.2908
| 819.2949
| 0.117252
| -270.408713
| -270.400789
| -270.399845
| -270.441577
| 26.384
|
InChI=1S/C5H6O/c1-3-4-5(2)6/h1H,4H2,2H3
|
CC(=O)CC#C
| 7.67676
| 2.29575
| 1.87888
| 2.2729
| 51.94
| -0.246
| -0.0185
| 0.2275
| 636.8813
| 0.093109
| -269.219315
| -269.212283
| -269.211339
| -269.250569
| 23.951
|
InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3
|
CC(=O)CC#N
| 9.67999
| 2.17217
| 1.81363
| 5.6789
| 47.48
| -0.274
| -0.037
| 0.237
| 640.5669
| 0.082597
| -285.324641
| -285.317853
| -285.316909
| -285.356331
| 21.969
|
InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H,3H2,(H2,5,6)
|
NC(=O)CC#C
| 9.4168
| 2.22029
| 1.85862
| 3.7732
| 48.37
| -0.2498
| 0.0244
| 0.2742
| 627.6953
| 0.082749
| -285.287913
| -285.280928
| -285.279984
| -285.319587
| 23.677
|
InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)
|
NC(=O)CC#N
| 9.72555
| 2.25446
| 1.8741
| 6.7117
| 43.68
| -0.2741
| 0.0051
| 0.2792
| 603.7082
| 0.072367
| -301.394865
| -301.38819
| -301.387246
| -301.426589
| 21.668
|
InChI=1S/C3H6N2O/c1-3(4)5-2-6/h2H,1H3,(H2,4,5,6)
|
CC(=N)NC=O
| 7.49331
| 2.71579
| 2.01778
| 0.9105
| 50.18
| -0.2611
| -0.0177
| 0.2434
| 587.7789
| 0.096761
| -302.588564
| -302.582194
| -302.58125
| -302.618688
| 21.828
|
InChI=1S/C3H5NO2/c1-3(4)6-2-5/h2,4H,1H3
|
CC(=N)OC=O
| 9.27563
| 2.24606
| 1.83479
| 4.0954
| 45.3
| -0.2723
| -0.0251
| 0.2472
| 632.4706
| 0.083113
| -322.460671
| -322.454075
| -322.45313
| -322.491611
| 21.35
|
InChI=1S/C4H6O2/c1-4(6)2-3-5/h3H,2H2,1H3
|
CC(=O)CC=O
| 7.62965
| 2.075
| 1.80193
| 2.6833
| 48.15
| -0.2505
| -0.0381
| 0.2124
| 667.8025
| 0.09322
| -306.397642
| -306.390688
| -306.389744
| -306.429362
| 22.667
|
InChI=1S/C3H6N2O/c1-3(6)5-2-4/h2H,1H3,(H2,4,5,6)
|
CC(=O)NC=N
| 8.55761
| 2.46723
| 1.93829
| 5.1423
| 49.82
| -0.2397
| -0.0114
| 0.2283
| 621.2041
| 0.095742
| -302.579654
| -302.57277
| -302.571825
| -302.610884
| 22.603
|
InChI=1S/C3H5NO2/c1-3(6)4-2-5/h2H,1H3,(H,4,5,6)
|
CC(=O)NC=O
| 8.68161
| 2.49189
| 1.95985
| 5.6602
| 45.18
| -0.2511
| -0.0298
| 0.2213
| 600.473
| 0.083351
| -322.479769
| -322.473128
| -322.472183
| -322.510598
| 21.535
|
InChI=1S/C3H5NO2/c1-3(5)6-2-4/h2,4H,1H3
|
CC(=O)OC=N
| 9.62372
| 2.25349
| 1.84676
| 0.9137
| 45.91
| -0.2768
| -0.0235
| 0.2533
| 633.5112
| 0.083216
| -322.464725
| -322.458133
| -322.457189
| -322.495484
| 21.339
|
InChI=1S/C2H5N3O/c3-2(4)5-1-6/h1H,(H4,3,4,5,6)
|
NC(=N)NC=O
| 8.34296
| 2.73401
| 2.06751
| 2.4787
| 46.25
| -0.2336
| -0.0146
| 0.2189
| 561.2611
| 0.08593
| -318.647923
| -318.641827
| -318.640883
| -318.67749
| 21.711
|
InChI=1S/C3H5NO2/c4-3(6)1-2-5/h2H,1H2,(H2,4,6)
|
NC(=O)CC=O
| 8.23674
| 2.10689
| 1.8256
| 3.7344
| 44.18
| -0.2502
| -0.0278
| 0.2223
| 637.4959
| 0.083052
| -322.469844
| -322.463011
| -322.462067
| -322.501174
| 22.336
|
InChI=1S/C2H5N3O/c3-1-5-2(4)6/h1H,(H4,3,4,5,6)
|
NC(=O)NC=N
| 8.72614
| 2.55084
| 1.99804
| 5.2585
| 46.05
| -0.2443
| 0.0042
| 0.2484
| 586.8385
| 0.085659
| -318.641916
| -318.635509
| -318.634565
| -318.672134
| 22.001
|
InChI=1S/C2H4N2O2/c3-2(6)4-1-5/h1H,(H3,3,4,5,6)
|
NC(=O)NC=O
| 8.85115
| 2.58309
| 2.01992
| 6.1119
| 41.58
| -0.2548
| -0.0128
| 0.242
| 566.0758
| 0.073232
| -338.542975
| -338.536767
| -338.535823
| -338.573022
| 20.96
|
InChI=1S/C2H4N2O2/c3-1-6-2(4)5/h1,3H,(H2,4,5)
|
NC(=O)OC=N
| 10.30398
| 2.31232
| 1.8886
| 1.994
| 42.07
| -0.2743
| 0.0024
| 0.2767
| 600.144
| 0.0727
| -338.531538
| -338.524995
| -338.52405
| -338.562187
| 21.164
|
InChI=1S/C6H10/c1-4-5-6(2)3/h1,6H,5H2,2-3H3
|
CC(C)CC#C
| 7.28576
| 2.0531
| 1.72307
| 0.6828
| 62.17
| -0.259
| 0.0553
| 0.3143
| 738.9549
| 0.140781
| -234.476081
| -234.46852
| -234.467575
| -234.506975
| 27.444
|
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
|
CC(C)CC#N
| 7.32032
| 2.08565
| 1.74516
| 3.9826
| 57.19
| -0.3161
| 0.0346
| 0.3507
| 713.1432
| 0.130632
| -250.585183
| -250.578
| -250.577056
| -250.615918
| 25.297
|
InChI=1S/C5H8O/c1-3-4-5(2)6/h1,5-6H,4H2,2H3/t5-/m1/s1
|
CC(O)CC#C
| 7.60425
| 2.09483
| 1.75454
| 1.4348
| 54.82
| -0.2622
| 0.0545
| 0.3167
| 692.7907
| 0.117241
| -270.401061
| -270.39373
| -270.392786
| -270.431817
| 26.225
|
InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3/t4-/m1/s1
|
CC(O)CC#N
| 8.13877
| 2.09686
| 1.78822
| 4.9064
| 50.45
| -0.2866
| 0.0348
| 0.3214
| 674.7315
| 0.106844
| -286.508374
| -286.501342
| -286.500397
| -286.539045
| 24.229
|
InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3
|
CN(C)CC#N
| 8.08563
| 2.19066
| 1.84258
| 4.0824
| 54.43
| -0.2371
| 0.0217
| 0.2588
| 671.7683
| 0.119064
| -266.609146
| -266.602164
| -266.60122
| -266.639636
| 24.109
|
InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
|
CC(C)CC=O
| 7.05919
| 1.96028
| 1.67683
| 2.7416
| 57.47
| -0.2481
| -0.0197
| 0.2284
| 750.1795
| 0.140549
| -271.653205
| -271.645574
| -271.644629
| -271.685015
| 26.267
|
InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)
|
CC(C)NC=O
| 6.05601
| 2.21302
| 1.97997
| 3.6603
| 54.8
| -0.2484
| 0.0348
| 0.2832
| 684.3066
| 0.130467
| -287.72789
| -287.72048
| -287.719536
| -287.760264
| 25.451
|
InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
|
CC(C)OC=O
| 7.4514
| 2.03598
| 1.73685
| 4.1216
| 51.48
| -0.2748
| 0.0115
| 0.2863
| 712.2912
| 0.117552
| -307.60208
| -307.594822
| -307.593878
| -307.634011
| 24.383
|
InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1
|
CC(O)CC=O
| 7.6927
| 1.90998
| 1.63513
| 3.3205
| 50.52
| -0.2437
| -0.0204
| 0.2232
| 730.3237
| 0.11705
| -307.577822
| -307.570462
| -307.569518
| -307.609331
| 25.112
|
InChI=1S/C4H9NO/c1-5(2)3-4-6/h4H,3H2,1-2H3
|
CN(C)CC=O
| 8.00355
| 1.98325
| 1.71486
| 2.7328
| 54.59
| -0.2267
| -0.0252
| 0.2016
| 722.1956
| 0.129063
| -287.681216
| -287.673848
| -287.672904
| -287.712476
| 25.118
|
InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
|
CC(=O)CCO
| 8.72739
| 1.81809
| 1.54762
| 1.2601
| 50.08
| -0.2458
| -0.0111
| 0.2348
| 760.732
| 0.117054
| -307.586014
| -307.578343
| -307.577399
| -307.618405
| 25.274
|
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
|
CCCC(C)=O
| 8.36053
| 1.7817
| 1.52355
| 2.5426
| 57.31
| -0.2415
| -0.0071
| 0.2345
| 817.4605
| 0.140374
| -271.666055
| -271.658117
| -271.657173
| -271.699054
| 26.57
|
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
|
CCCC(N)=O
| 8.69227
| 1.82351
| 1.56698
| 3.4104
| 53.75
| -0.243
| 0.0359
| 0.2789
| 778.0458
| 0.130316
| -287.736841
| -287.729087
| -287.728143
| -287.769373
| 26.19
|
InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)
|
CCNC(C)=O
| 7.47672
| 2.0437
| 1.81354
| 3.4941
| 54.72
| -0.2402
| 0.0381
| 0.2783
| 725.3315
| 0.130219
| -287.734664
| -287.726871
| -287.725927
| -287.767999
| 25.795
|
InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
|
CCNC(N)=O
| 8.47929
| 1.99776
| 1.7207
| 3.5648
| 50.96
| -0.2427
| 0.0598
| 0.3025
| 719.1944
| 0.120088
| -303.795699
| -303.788437
| -303.787493
| -303.827496
| 25.169
|
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
|
CCOC(C)=O
| 8.4155
| 2.08732
| 1.72634
| 1.9371
| 50.66
| -0.2654
| 0.0196
| 0.285
| 719.0142
| 0.117704
| -307.614861
| -307.607387
| -307.606443
| -307.647075
| 24.457
|
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
|
CCOC(N)=O
| 8.98436
| 2.12697
| 1.75865
| 2.4228
| 46.82
| -0.2644
| 0.0591
| 0.3235
| 686.248
| 0.107556
| -323.6788
| -323.671741
| -323.670797
| -323.710041
| 24.01
|
InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
|
C[NH2+]CC([O-])=O
| 7.07591
| 2.3079
| 2.07473
| 5.2128
| 46.17
| -0.2494
| 0.0196
| 0.2691
| 624.3195
| 0.108531
| -323.654114
| -323.64761
| -323.646666
| -323.684532
| 22.427
|
InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3
|
COCC(C)=O
| 8.89923
| 1.94768
| 1.64777
| 3.6117
| 51.17
| -0.2449
| -0.0102
| 0.2347
| 743.2534
| 0.116412
| -307.571921
| -307.564235
| -307.563291
| -307.604498
| 24.783
|
InChI=1S/C3H7NO2/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5)
|
COCC(N)=O
| 9.29932
| 1.99725
| 1.69178
| 4.2922
| 47.53
| -0.2464
| 0.0274
| 0.2738
| 706.1403
| 0.10636
| -323.641347
| -323.63393
| -323.632986
| -323.673408
| 24.375
|
InChI=1S/C3H7NO2/c4-3(6)1-2-5/h5H,1-2H2,(H2,4,6)
|
NC(=O)CCO
| 9.17009
| 1.86544
| 1.58189
| 2.1536
| 46.39
| -0.2471
| 0.0327
| 0.2798
| 722.9054
| 0.106736
| -323.657279
| -323.649644
| -323.6487
| -323.69021
| 25.021
|
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2H2,4H3
|
[NH3+]CCC([O-])=O
| 8.91475
| 1.86414
| 1.62849
| 14.8809
| 54.51
| -0.167
| -0.0333
| 0.1338
| 714.9069
| 0.107753
| -323.582949
| -323.575941
| -323.574996
| -323.614532
| 23.572
|
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
|
CC(C)CCO
| 6.8197
| 1.72205
| 1.47522
| 1.3839
| 60.25
| -0.2613
| 0.0807
| 0.342
| 850.8528
| 0.164714
| -272.837559
| -272.829406
| -272.828462
| -272.869568
| 28.734
|
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
|
CC(O)CCO
| 7.4215
| 1.74761
| 1.51679
| 0.18
| 53.18
| -0.2583
| 0.0719
| 0.3302
| 802.5075
| 0.141169
| -308.764658
| -308.756772
| -308.755828
| -308.796363
| 27.553
|
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
|
CCCC(C)C
| 6.59674
| 1.69478
| 1.45846
| 0.0898
| 67.45
| -0.3042
| 0.0859
| 0.3901
| 906.7075
| 0.188151
| -236.917664
| -236.909314
| -236.90837
| -236.949789
| 29.991
|
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1
|
CCCC(C)O
| 7.1604
| 1.71893
| 1.49915
| 1.3758
| 60.39
| -0.2613
| 0.0739
| 0.3352
| 858.1408
| 0.164563
| -272.84456
| -272.836468
| -272.835524
| -272.876391
| 28.823
|
InChI=1S/C5H12O/c1-4-6-5(2)3/h5H,4H2,1-3H3
|
CCOC(C)C
| 6.73269
| 1.92812
| 1.63086
| 0.9735
| 61.19
| -0.2458
| 0.0875
| 0.3333
| 814.3456
| 0.163926
| -272.839582
| -272.831387
| -272.830442
| -272.871875
| 28.558
|
InChI=1S/C5H12O/c1-5(2)4-6-3/h5H,4H2,1-3H3
|
COCC(C)C
| 6.99745
| 1.88283
| 1.60043
| 0.9451
| 61.01
| -0.2508
| 0.0876
| 0.3384
| 817.8428
| 0.16427
| -272.83269
| -272.824541
| -272.823597
| -272.864643
| 28.268
|
InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3/t4-/m1/s1
|
COCC(C)O
| 6.31223
| 2.13733
| 1.91565
| 2.2037
| 53.61
| -0.2581
| 0.0777
| 0.3359
| 711.2834
| 0.141325
| -308.759135
| -308.751467
| -308.750523
| -308.790567
| 26.669
|
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
|
CC(=O)C(C)=O
| 5.28135
| 3.3693
| 2.10993
| 0.0005
| 47.03
| -0.2408
| -0.0826
| 0.1582
| 581.337
| 0.092927
| -306.406578
| -306.399338
| -306.398393
| -306.43831
| 23.569
|
InChI=1S/C3H6N2O/c1-2(6)3(4)5/h1H3,(H3,4,5)
|
CC(=O)C(N)=N
| 5.34084
| 3.5511
| 2.16491
| 1.9354
| 48.43
| -0.2483
| -0.0515
| 0.1968
| 562.5203
| 0.09552
| -302.580808
| -302.574009
| -302.573065
| -302.611309
| 23.683
|
InChI=1S/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)
|
CC(=O)C(N)=O
| 5.43774
| 3.54714
| 2.17517
| 1.1652
| 43.45
| -0.2416
| -0.0632
| 0.1784
| 547.5835
| 0.083247
| -322.482659
| -322.475927
| -322.474982
| -322.513285
| 22.796
|
InChI=1S/C2H4N2O2/c3-1(4)2(5)6/h3-4H2
|
NC(=[NH2+])C([O-])=O
| 5.47512
| 3.91202
| 2.28171
| 8.5052
| 41.06
| -0.2349
| -0.0376
| 0.1973
| 506.6426
| 0.073524
| -338.530072
| -338.524237
| -338.523292
| -338.559249
| 20.891
|
InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)
|
NC(=O)C(N)=O
| 5.64251
| 3.73654
| 2.24793
| 0.0024
| 39.85
| -0.2422
| -0.0321
| 0.21
| 513.8164
| 0.073748
| -338.559964
| -338.553802
| -338.552858
| -338.589499
| 21.839
|
InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
|
CC(C)C(C)=O
| 4.73706
| 2.78011
| 2.2501
| 2.5905
| 56.8
| -0.2389
| -0.0081
| 0.2308
| 650.5524
| 0.140412
| -271.665153
| -271.657306
| -271.656362
| -271.697004
| 27.077
|
InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
|
CC(C)C(N)=O
| 4.90809
| 2.61486
| 2.52356
| 3.4399
| 53.35
| -0.2409
| 0.0371
| 0.278
| 617.1359
| 0.130071
| -287.737498
| -287.729645
| -287.728701
| -287.770224
| 26.737
|
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
|
CC([NH3+])C([O-])=O
| 4.85146
| 3.44622
| 2.14957
| 5.0933
| 45.76
| -0.251
| 0.0174
| 0.2683
| 578.6969
| 0.108391
| -323.665247
| -323.658667
| -323.657723
| -323.695493
| 23.344
|
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1
|
CC(O)C(C)=O
| 4.86781
| 3.19439
| 2.14328
| 2.9304
| 49.94
| -0.263
| -0.0258
| 0.2371
| 606.3478
| 0.117268
| -307.594137
| -307.586914
| -307.58597
| -307.625022
| 25.252
|
InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)/t2-/m1/s1
|
CC(O)C(N)=O
| 5.05033
| 3.24897
| 2.23698
| 4.1096
| 46.24
| -0.26
| 0.0186
| 0.2786
| 574.3293
| 0.10692
| -323.665987
| -323.658861
| -323.657917
| -323.69684
| 24.979
|
InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
|
CN(C)C(C)=O
| 4.91512
| 3.39317
| 2.0861
| 3.5335
| 54.99
| -0.2342
| 0.0354
| 0.2696
| 622.3344
| 0.129864
| -287.723848
| -287.716142
| -287.715198
| -287.755519
| 25.808
|
InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)
|
CN(C)C(N)=O
| 5.07057
| 3.5194
| 2.14443
| 3.6689
| 50.94
| -0.2306
| 0.0604
| 0.2909
| 591.7927
| 0.119711
| -303.785832
| -303.778493
| -303.777549
| -303.816841
| 25.1
|
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3
|
CC(C)C(C)C
| 4.19798
| 2.86549
| 1.86359
| 0
| 66.87
| -0.3016
| 0.0822
| 0.3838
| 747.1084
| 0.187721
| -236.916033
| -236.907667
| -236.906723
| -236.94792
| 30.606
|
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3/t5-/m1/s1
|
CC(C)C(C)O
| 4.47958
| 2.66966
| 2.28942
| 1.414
| 59.83
| -0.2613
| 0.0684
| 0.3297
| 675.0478
| 0.164151
| -272.843742
| -272.8356
| -272.834656
| -272.875156
| 29.475
|
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
|
CC(O)C(C)O
| 4.73128
| 2.64326
| 2.42091
| 0.1664
| 52.62
| -0.2564
| 0.0643
| 0.3208
| 632.2372
| 0.140737
| -308.772292
| -308.764288
| -308.763343
| -308.804403
| 28.004
|
InChI=1S/C6H12/c1-6(2)4-3-5-6/h3-5H2,1-2H3
|
CC1(C)CCC1
| 4.94405
| 3.06969
| 2.80861
| 0.0245
| 63.32
| -0.2837
| 0.0812
| 0.3649
| 603.4335
| 0.165997
| -235.699029
| -235.692187
| -235.691243
| -235.728837
| 26.214
|
InChI=1S/C5H10O/c1-5(2)3-4-6-5/h3-4H2,1-2H3
|
CC1(C)CCO1
| 5.10608
| 3.28695
| 2.96998
| 1.636
| 56.17
| -0.2392
| 0.0812
| 0.3205
| 560.0105
| 0.141947
| -271.626697
| -271.619919
| -271.618974
| -271.656931
| 24.691
|
InChI=1S/C5H10O/c1-5(2)3-6-4-5/h3-4H2,1-2H3
|
CC1(C)COC1
| 5.16119
| 3.14248
| 2.83176
| 1.888
| 56.09
| -0.2425
| 0.0728
| 0.3154
| 569.1031
| 0.142192
| -271.618179
| -271.611373
| -271.610429
| -271.649191
| 24.362
|
InChI=1S/C5H10O/c1-5(6)3-2-4-5/h6H,2-4H2,1H3
|
CC1(O)CCC1
| 5.17369
| 3.14505
| 2.90044
| 1.3454
| 56.29
| -0.2526
| 0.0743
| 0.3269
| 562.0396
| 0.142376
| -271.627826
| -271.621262
| -271.620317
| -271.657345
| 25.093
|
InChI=1S/C4H8O2/c1-4(5)2-6-3-4/h5H,2-3H2,1H3
|
CC1(O)COC1
| 5.46124
| 3.21403
| 2.92761
| 2.486
| 49.2
| -0.246
| 0.0616
| 0.3076
| 527.7516
| 0.118569
| -307.544712
| -307.538272
| -307.537328
| -307.574452
| 23.305
|
InChI=1S/C5H10O/c1-5(2)3-4(5)6/h4,6H,3H2,1-2H3/t4-/m1/s1
|
CC1(C)CC1O
| 5.09266
| 2.97394
| 2.52892
| 1.2792
| 56.93
| -0.2497
| 0.083
| 0.3327
| 599.392
| 0.141365
| -271.621961
| -271.61481
| -271.613865
| -271.652008
| 26.639
|
InChI=1S/C4H8O2/c1-4(6)2-3(4)5/h3,5-6H,2H2,1H3/t3-,4-/m1/s1
|
CC1(O)CC1O
| 5.24096
| 3.07084
| 2.60289
| 1.9707
| 49.85
| -0.2427
| 0.0794
| 0.3221
| 557.5787
| 0.117602
| -307.546144
| -307.539271
| -307.538327
| -307.575926
| 25.546
|
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