Molecular Properties | |
SMILES: | Cc1cc(/C=C(/C#N)C(=O)OCc2nc(=O)[nH][nH]2)c(C)n1-c1cccc(C(F)(F)F)c1 |
MW: | 431.12 |
Fraction sp3: | 0.2 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 116.56 |
cLogP: | 3.17 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
trisub_bis_act_olefin
conjugated nitrile group
Acrylonitriles
Activated double bonds (1)
Filter44_michael_acceptor2
Filter85_keto_acrylonitrile
aliphatic ester, not lactones
Ester
vinyl michael acceptor1
Michael acceptor 6
UNK-CYC-68f84b31-49
0.653
MAT-POS-a3f7f96a-5
0.317
MAT-POS-162a9720-2
0.280
NIL-NON-a189c016-1
0.280
UNK-CYC-68f84b31-58
0.261
UNK-CYC-68f84b31-30
0.260
UNK-UNK-2ede4078-24
0.259
UNK-CYC-68f84b31-80
0.258
MAT-POS-a3f7f96a-4
0.256
UNK-CYC-68f84b31-83
0.248
UNK-CYC-68f84b31-67
0.244
ERI-UCB-a0b0dbcb-4
0.244
UNK-CYC-68f84b31-19
0.244
UNK-CYC-68f84b31-46
0.238
UNK-CYC-68f84b31-40
0.238
MAR-UCB-195bc32d-32
0.236
KEI-TRE-d5e2018a-94
0.235
UNK-CYC-68f84b31-25
0.234
UNK-CYC-68f84b31-62
0.234
UNK-CYC-68f84b31-79
0.233
UNK-CYC-68f84b31-24
0.233
MAR-LAB-ff9967db-12
0.229
UNK-CYC-68f84b31-70
0.228
UNK-CYC-68f84b31-60
0.227
UNK-CYC-68f84b31-32
0.225
UNK-CYC-68f84b31-31
0.225
MAK-UNK-10dfa458-32
0.225
UNK-CYC-68f84b31-28
0.224
UNK-CYC-68f84b31-11
0.223
UNK-CYC-68f84b31-68
0.222
UNK-CYC-68f84b31-13
0.220
TAT-ENA-80bfd3e5-27
0.220
BRU-UNI-248b30bc-29
0.219
UNK-CYC-68f84b31-17
0.219
UNK-CYC-68f84b31-43
0.218
UNK-CYC-68f84b31-90
0.217
DAR-DIA-0cde14eb-76
0.216
ALP-POS-95b75b4d-3
0.216
JAN-GHE-83b26c96-14
0.216
UNK-CYC-68f84b31-41
0.216
MAR-LAB-ff9967db-31
0.216
ALP-POS-305f6ec3-6
0.215
UNK-CYC-68f84b31-51
0.215
UNK-CYC-68f84b31-74
0.214
UNK-CYC-68f84b31-78
0.214
MAR-TRE-a3327163-76
0.212
WIL-UNI-5578df48-39
0.211
UNK-CYC-68f84b31-53
0.211
ROD-LAS-d5538ff9-1
0.210
UNK-CYC-68f84b31-15
0.210
UNK-CYC-68f84b31-91
0.210
MAR-TRE-0fda4e82-73
0.210
ALP-POS-79636100-3
0.208
UNK-CYC-68f84b31-54
0.208
UNK-CYC-68f84b31-34
0.208
BEN-DND-1e24cf73-7
0.208
MAR-TRE-f6f5f473-41
0.207
JOH-UNI-61f30276-2
0.207
JOH-UNI-abfda500-1
0.207
UNK-CYC-68f84b31-81
0.207
ERI-UCB-a0b0dbcb-13
0.206
UNK-CYC-68f84b31-45
0.205
MAR-LAB-ff9967db-18
0.205
JAG-UCB-a3ef7265-21
0.204
UNK-CYC-68f84b31-64
0.203
UNK-CYC-68f84b31-61
0.203
MAK-UNK-9159f8ed-4
0.203
LON-WEI-babf2c61-7
0.203
MAR-UCB-195bc32d-35
0.201
MAR-TRE-f5c2d31c-6
0.200
MAR-TRE-6c5ef77a-47
0.200
UNK-CYC-68f84b31-73
0.200
MAK-UNK-10dfa458-23
0.200
ANN-UNI-98d2bf15-5
0.200
DAV-CRI-f4772df7-7
0.200
UNK-CYC-68f84b31-6
0.198
UNK-CYC-68f84b31-52
0.198
UNK-CYC-68f84b31-65
0.198
IND-SYN-6c8299e8-2
0.198
MAR-TRE-d0525fbf-6
0.197
UNK-CYC-68f84b31-9
0.197
DAR-DIA-43a5904b-4
0.197
MAT-POS-90fd5f68-6
0.197
ALP-POS-6495d03e-3
0.195
UNK-CYC-68f84b31-12
0.195
MAR-TRE-0fda4e82-10
0.195
GAB-REV-70cc3ca5-19
0.195
MAK-UNK-10dfa458-22
0.194
DAR-DIA-093892e4-5
0.194
MAK-UNK-10dfa458-25
0.194
LON-WEI-4d77710c-23
0.193
LON-WEI-5e7d1b3e-23
0.193
MAR-TRE-c8530538-39
0.193
MAR-TRE-7f7bb9f0-78
0.193
MAR-TRE-1c920f6f-96
0.193
MED-COV-4280ac29-38
0.193
BEN-VAN-ed886787-17
0.193
PET-UNK-7d68125a-2
0.193
DAR-DIA-48c639f7-10
0.193
MAR-TRE-f6f5f473-42
0.193