Molecular Properties | |
SMILES: | COc1ccc(C(=O)NCC#N)cc1 |
MW: | 190.07 |
Fraction sp3: | 0.2 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 62.12 |
cLogP: | 0.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-3348063306 |
MolPort: | MolPort-001-507-150 |
cyanohydrin
N-C-Hal or cyano methyl
cyanamide
MAT-POS-162a9720-11
0.578
MAR-TRE-1c920f6f-59
0.451
MAR-TRE-e86a56b5-46
0.377
MAR-TRE-0fda4e82-41
0.373
MAR-TRE-a3327163-40
0.362
MAR-TRE-6c5ef77a-57
0.357
MAR-TRE-6c5ef77a-65
0.347
MAR-TRE-0fda4e82-97
0.346
MAR-TRE-1c920f6f-94
0.343
MAR-TRE-6c5ef77a-25
0.339
WIL-NOV-649f4ed0-4
0.333
MAR-TRE-fd17a9b8-61
0.333
MAR-TRE-d3c2bf0e-29
0.333
MAR-TRE-6a44bbf2-77
0.323
MAR-TRE-799db12b-84
0.318
MAR-TRE-fd17a9b8-31
0.316
MAR-TRE-799db12b-41
0.308
MAR-TRE-6c5ef77a-67
0.306
MAT-POS-ea426761-12
0.304
MAR-TRE-a3327163-63
0.302
LON-WEI-ff7b210a-6
0.300
MAR-TRE-a3327163-100
0.299
DRA-CSI-47e38074-13
0.299
MAR-TRE-e86a56b5-64
0.298
DAV-IMP-59dd6621-24
0.296
MAR-TRE-799db12b-46
0.294
MAR-TRE-e86a56b5-83
0.293
MAR-TRE-66ac689e-57
0.292
MAR-TRE-66ac689e-23
0.292
MAR-TRE-a9136c7b-98
0.290
MAR-TRE-a3327163-95
0.290
MAR-TRE-1c920f6f-97
0.290
MAR-TRE-a3327163-88
0.288
MAR-TRE-6c5ef77a-16
0.286
MAR-TRE-a3327163-82
0.284
MAR-TRE-66ac689e-18
0.284
AAR-POS-0daf6b7e-18
0.283
MAK-UNK-7c9d1431-17
0.281
MAR-TRE-1c920f6f-89
0.280
MAR-TRE-799db12b-47
0.279
LIZ-THE-6efed59f-3
0.277
MAR-TRE-799db12b-94
0.275
MAR-TRE-a3327163-71
0.275
MAR-TRE-e86a56b5-74
0.273
MAR-TRE-a3327163-78
0.273
MAR-TRE-14ce9fd6-77
0.273
DRV-DNY-ae159ed1-7
0.271
WIL-NOV-649f4ed0-2
0.270
MAT-POS-b5746674-56
0.270
MAR-TRE-799db12b-50
0.268
MAR-TRE-a9136c7b-78
0.267
MAR-TRE-4f781e27-60
0.267
MAR-TRE-1c920f6f-90
0.267
MAR-TRE-85681e92-91
0.266
JON-UNI-4b544d07-6
0.266
MAR-TRE-a3327163-14
0.265
MAR-TRE-799db12b-80
0.264
JOH-MSK-ec639444-3
0.262
MAR-TRE-e82e6c98-14
0.260
PEI-IMP-668afc53-2
0.260
MAR-TRE-e86a56b5-93
0.258
MAR-TRE-a3327163-70
0.258
MAT-POS-4e253971-3
0.258
MAR-TRE-799db12b-87
0.257
MAR-TRE-a9136c7b-59
0.257
MAR-TRE-14ce9fd6-60
0.254
MAR-TRE-be9ff7d2-49
0.254
MAR-TRE-66ac689e-98
0.254
MAR-TRE-fd17a9b8-57
0.254
MAR-TRE-66ac689e-89
0.253
AAR-POS-fca48359-4
0.253
MAR-TRE-6c5ef77a-62
0.250
MAR-TRE-e82e6c98-76
0.250
MAR-TRE-a9136c7b-69
0.250
MAR-TRE-9d18ae8c-13
0.250
DRA-CSI-3ab97369-9
0.250
DAV-IMP-59dd6621-29
0.250
MAK-UNK-be3f299e-1
0.250
MAR-TRE-0fda4e82-82
0.250
PEI-IMP-668afc53-1
0.247
KEI-TRE-d5e2018a-92
0.247
MAR-TRE-92684b97-14
0.247
SAN-PRS-c955de36-1
0.245
MAR-TRE-fd17a9b8-73
0.243
MAR-TRE-799db12b-31
0.243
MAR-TRE-f5c2d31c-76
0.243
MAR-TRE-8a25d817-74
0.242
AAR-UNI-c25c2f1e-27
0.242
AMD-UAU-3d234461-1
0.242
MAR-TRE-b77b7921-47
0.242
DRA-CSI-3ab97369-8
0.241
MAR-TRE-be9ff7d2-73
0.241
MAR-TRE-8190bb11-38
0.240
RAL-MED-9a5eb9cb-13
0.240
MAR-TRE-7f7bb9f0-90
0.239
ANN-UNI-26382800-6
0.239
MAK-UNK-3f402c2b-27
0.239
WIL-UNI-5578df48-39
0.238
MAR-TRE-e86a56b5-68
0.238
MAR-TRE-a3327163-60
0.238