Molecular Properties | |
SMILES: | C=C(C#N)C(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12 |
MW: | 417.09 |
Fraction sp3: | 0.13 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 83.29 |
cLogP: | 4.39 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
acyclic_imide
conjugated nitrile group
Acrylonitriles
Activated double bonds (1)
Filter85_keto_acrylonitrile
VLA-UCB-05e51b3f-4
0.733
VLA-UCB-50c39ae8-1
0.733
VLA-UCB-05e51b3f-10
0.720
MAT-POS-090737b9-1
0.720
VLA-UCB-50c39ae8-7
0.720
DAR-DIA-5ff57136-11
0.716
VLA-UCB-05e51b3f-9
0.710
VLA-UCB-50c39ae8-6
0.710
VLA-UNK-5c5a631c-3
0.688
PET-UNK-064639eb-3
0.681
PET-UNK-064639eb-6
0.681
VLA-UCB-34f3ed0c-19
0.673
VLA-UCB-34f3ed0c-20
0.667
WIL-UCB-7ba4ac3a-2
0.656
MAK-UNK-3875bbc8-2
0.656
MAT-POS-9db1e783-3
0.641
DAR-DIA-5ff57136-9
0.641
DAR-DIA-5ff57136-19
0.641
DAR-DIA-5ff57136-10
0.640
DAR-DIA-5ff57136-18
0.626
DAR-DIA-5ff57136-14
0.626
VLA-UNK-4b5c0188-1
0.620
DAR-DIA-5ff57136-13
0.620
DAR-DIA-5ff57136-15
0.614
DAR-DIA-5ff57136-16
0.614
VLA-UCB-05e51b3f-7
0.611
VLA-UCB-50c39ae8-4
0.611
DAR-DIA-5ff57136-17
0.602
JOH-UNI-ea72002d-6
0.602
JOH-UNI-ea72002d-7
0.598
NIR-THE-2069301b-1
0.596
VLA-UNK-5c5a631c-2
0.592
JOH-UNI-ea72002d-1
0.592
ALP-UNI-44c99a80-2
0.585
DAR-DIA-5ff57136-12
0.578
MAK-UNK-83e0a0b4-3
0.578
ALP-UNI-44c99a80-3
0.575
VLA-UNK-5c5a631c-1
0.560
MAT-POS-e69ad64a-2
0.539
NIR-THE-47736cde-2
0.539
NIR-THE-47736cde-1
0.539
NIR-THE-af15c15d-1
0.538
VLA-UCB-1dbca3b4-15
0.535
MAT-POS-b3e365b9-1
0.535
MAT-POS-f7918075-1
0.535
MAT-POS-b3e365b9-2
0.535
NIR-WEI-acbd6416-2
0.520
FRA-DIA-a1f3a927-1
0.520
ALF-EVA-5b152d2f-4
0.505
DAR-DIA-6a508060-1
0.500
DAR-DIA-6a508060-2
0.500
ALF-EVA-a24cc7ce-2
0.495
MAK-UNK-3875bbc8-1
0.485
DAR-DIA-b4e9dd8d-3
0.482
DAR-DIA-b4e9dd8d-1
0.482
DAR-DIA-b4e9dd8d-6
0.482
ADA-UCB-dc2b944c-10
0.472
JOH-UNI-ea72002d-3
0.464
BEN-DND-c852c98b-1
0.463
ALF-EVA-5b152d2f-1
0.462
DAR-DIA-5ff57136-1
0.459
DAR-DIA-5ff57136-2
0.459
ALP-POS-696356e4-1
0.457
EDG-MED-5d232de5-1
0.457
ALP-POS-ce760d3f-7
0.457
EDG-MED-5d232de5-2
0.457
JOH-UNI-ea72002d-4
0.456
MAT-POS-e69ad64a-1
0.455
JOH-UNI-21fd6073-3
0.455
ALF-EVA-5b152d2f-6
0.454
ALF-EVA-a24cc7ce-6
0.453
PET-UNK-6314f867-1
0.450
JOH-UNI-1b27fa5e-2
0.449
MAK-UNK-3875bbc8-3
0.447
BEN-DND-d1eb1f41-17
0.445
JOH-UNI-f51e3bbc-3
0.444
ADA-UCB-dc2b944c-9
0.444
MAT-POS-bbbbc21a-2
0.437
EDJ-MED-12c115cc-2
0.437
EDJ-MED-12c115cc-1
0.437
MAT-POS-f7918075-2
0.437
PET-UNK-064639eb-4
0.436
PET-UNK-064639eb-1
0.436
RAL-THA-05e671eb-7
0.435
DAR-DIA-6a508060-3
0.435
JOH-UNI-f51e3bbc-4
0.432
ALP-POS-ce760d3f-3
0.430
EDJ-MED-ba7e64f2-1
0.430
BEN-DND-4f474d93-2
0.430
BEN-DND-c852c98b-4
0.430
JOH-UNI-21fd6073-1
0.429
ALP-POS-82da25a3-2
0.427
LON-WEI-0a73fcb8-5
0.424
BEN-DND-c852c98b-7
0.423
ALP-POS-6d96567b-2
0.423
ALF-EVA-5b152d2f-2
0.422
RAL-THA-b00e3cbf-1
0.422
PET-UNK-03fd2068-1
0.422
MAK-UNK-8be7dca9-9
0.422
JOH-UNI-21fd6073-2
0.422