Molecular Properties | |
SMILES: | C=C(C#N)C(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1 |
MW: | 367.1 |
Fraction sp3: | 0.21 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 5 |
TPSA: | 74.92 |
cLogP: | 3.52 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
conjugated nitrile group
Acrylonitriles
Activated double bonds (1)
Filter85_keto_acrylonitrile
AAR-POS-d2a4d1df-1
JOH-MR_-42fa5481-6
0.714
JOH-MR_-42fa5481-7
0.692
JOH-MR_-42fa5481-5
0.671
MAT-POS-916a2c5a-1
0.650
NIM-UNI-13494739-3
0.627
MAR-LAB-ff9967db-37
0.542
JOH-MR_-42fa5481-2
0.536
JOH-MR_-42fa5481-1
0.535
NIM-UNI-13494739-4
0.522
TAT-ENA-80bfd3e5-9
0.522
NIM-UNI-13494739-1
0.505
JOH-MR_-42fa5481-10
0.473
MED-COV-4280ac29-30
0.444
JOH-MR_-42fa5481-3
0.430
JOH-MR_-42fa5481-14
0.424
JOH-MR_-42fa5481-9
0.415
MAR-LAB-ff9967db-36
0.398
JOH-MR_-42fa5481-11
0.396
JOH-MR_-42fa5481-12
0.396
JOH-MR_-42fa5481-13
0.392
JON-UNI-93996c9d-4
0.384
MAR-LAB-efb042c5-4
0.380
JON-UNI-93996c9d-12
0.379
NIM-UNI-13494739-9
0.376
JON-UNI-93996c9d-6
0.366
MAR-LAB-efb042c5-3
0.357
JON-UNI-93996c9d-7
0.337
NIM-UNI-13494739-10
0.319
JOH-MR_-42fa5481-8
0.287
MAR-TRE-e86a56b5-7
0.278
UNK-UNK-2ede4078-68
0.268
UNK-UNK-2ede4078-84
0.267
UNK-UNK-2ede4078-58
0.266
MAR-TRE-e86a56b5-1
0.265
NIM-UNI-13494739-8
0.263
JON-UNI-93996c9d-11
0.260
JAR-KUA-8c13982c-11
0.259
NIM-UNI-13494739-6
0.253
MAT-POS-b5746674-79
0.246
MAR-TRE-4b834d9a-98
0.245
UNK-UNK-2ede4078-67
0.245
TAT-ENA-80bfd3e5-17
0.243
NIM-UNI-13494739-7
0.243
MAR-TRE-0fda4e82-82
0.242
JAR-KUA-8c13982c-19
0.242
MAR-TRE-74c6519b-46
0.240
MAR-TRE-14ce9fd6-83
0.234
MAR-TRE-4b834d9a-58
0.233
MAR-LAB-efb042c5-1
0.232
DAR-DIA-8b715a25-6
0.232
MAT-POS-b5746674-93
0.231
MAR-TRE-1c920f6f-53
0.230
MAR-TRE-4b834d9a-68
0.229
NIM-UNI-13494739-5
0.229
MAT-POS-b5746674-89
0.228
MAR-TRE-36bf7dba-44
0.228
MAR-TRE-2fd8122f-74
0.224
TAT-ENA-80bfd3e5-47
0.223
JON-UNI-93996c9d-9
0.221
MAR-TRE-d0525fbf-24
0.220
MAR-TRE-e86a56b5-91
0.217
MAR-TRE-aca67d11-4
0.214
MAK-UNK-7c9d1431-19
0.214
WIL-UNI-5578df48-35
0.213
MAR-TRE-6a44bbf2-99
0.212
MAR-TRE-14ce9fd6-32
0.211
MAR-TRE-74c6519b-67
0.211
DAR-DIA-8b715a25-4
0.211
DAR-DIA-8b715a25-2
0.211
JON-UNI-93996c9d-1
0.206
MAR-TRE-14ce9fd6-60
0.206
MAR-TRE-1c920f6f-94
0.206
NIM-UNI-13494739-11
0.206
MAR-TRE-6c5ef77a-43
0.206
TAT-ENA-80bfd3e5-5
0.206
TAT-ENA-80bfd3e5-45
0.205
MAT-POS-fa06b69f-7
0.205
JON-UNI-93996c9d-2
0.204
MAK-UNK-bae89c02-1
0.204
MAT-POS-b5746674-96
0.204
DOU-UNK-b5326f8f-9
0.203
MAK-UNK-ed378e62-26
0.202
MAK-UNK-10dfa458-26
0.202
MAR-TRE-0fda4e82-63
0.202
ALP-POS-182116e9-3
0.202
MAT-POS-b5746674-92
0.202
JON-UNI-93996c9d-8
0.202
MAR-TRE-3159af1a-88
0.202
MAR-TRE-0fda4e82-36
0.200
MAR-TRE-a3327163-99
0.200
MAR-TRE-3e4e6814-24
0.200
MAR-TRE-f5c2d31c-91
0.200
RAV-REL-e0cd5b56-2
0.200
MAR-TRE-1c920f6f-81
0.200
MAR-TRE-74c6519b-45
0.200
AGN-NEW-9315dc74-6
0.200
AGN-NEW-95323f67-4
0.200
MAR-TRE-74c6519b-82
0.200
MAT-POS-b5746674-88
0.198
MAR-TRE-04c86cea-15
0.198