Molecular Properties | |
SMILES: | N#CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12 |
MW: | 363.08 |
Fraction sp3: | 0.15 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 2 |
TPSA: | 66.22 |
cLogP: | 4.27 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
cyanate/aminonitrile/thiocyanate
enamine
Filter86_cyanamide
Aminonitrile
PET-UNK-064639eb-3
1.000
DAR-DIA-5ff57136-10
0.795
VLA-UCB-05e51b3f-4
0.705
VLA-UCB-50c39ae8-1
0.705
MAK-UNK-3875bbc8-2
0.701
WIL-UCB-7ba4ac3a-2
0.701
DAR-DIA-5ff57136-12
0.694
VLA-UCB-34f3ed0c-1
0.681
DAR-DIA-5ff57136-14
0.667
DAR-DIA-5ff57136-18
0.667
VLA-UCB-05e51b3f-9
0.663
VLA-UCB-50c39ae8-6
0.663
DAR-DIA-5ff57136-13
0.660
VLA-UNK-5c5a631c-3
0.660
VLA-UCB-05e51b3f-10
0.656
VLA-UCB-50c39ae8-7
0.656
MAT-POS-090737b9-1
0.656
DAR-DIA-5ff57136-16
0.653
DAR-DIA-5ff57136-15
0.653
DAR-DIA-5ff57136-11
0.653
JOH-UNI-ea72002d-7
0.653
VLA-UNK-4b5c0188-1
0.642
JOH-UNI-ea72002d-6
0.639
DAR-DIA-5ff57136-17
0.639
VLA-UCB-34f3ed0c-19
0.629
VLA-UNK-5c5a631c-2
0.629
JOH-UNI-ea72002d-1
0.629
VLA-UCB-34f3ed0c-20
0.622
PET-UNK-064639eb-1
0.617
PET-UNK-064639eb-4
0.617
DAR-DIA-5ff57136-9
0.614
MAT-POS-9db1e783-3
0.614
ALP-UNI-44c99a80-3
0.610
ALP-UNI-44c99a80-2
0.604
DAR-DIA-5ff57136-19
0.598
MAK-UNK-83e0a0b4-3
0.596
VLA-UNK-5c5a631c-1
0.592
VLA-UCB-05e51b3f-7
0.570
VLA-UCB-50c39ae8-4
0.570
MAT-POS-b3e365b9-2
0.570
MAT-POS-f7918075-1
0.570
MAT-POS-b3e365b9-1
0.570
VLA-UCB-1dbca3b4-15
0.570
ALF-EVA-5b152d2f-4
0.552
PET-UNK-064639eb-2
0.545
PET-UNK-064639eb-5
0.545
NIR-WEI-acbd6416-2
0.536
FRA-DIA-a1f3a927-1
0.536
PET-UNK-f860268d-1
0.533
PET-UNK-f860268d-4
0.533
DAR-DIA-6a508060-1
0.531
DAR-DIA-6a508060-2
0.531
ALF-EVA-a24cc7ce-2
0.526
NIR-THE-af15c15d-1
0.525
PET-UNK-f860268d-3
0.523
PET-UNK-f860268d-6
0.523
MAK-UNK-3875bbc8-1
0.515
NIR-THE-47736cde-2
0.510
MAT-POS-e69ad64a-2
0.510
NIR-THE-47736cde-1
0.510
JOH-UNI-21fd6073-3
0.510
NIR-THE-2069301b-1
0.505
BEN-DND-c852c98b-1
0.505
ADA-UCB-dc2b944c-10
0.500
PET-UNK-9b053684-1
0.491
PET-UNK-9b053684-4
0.491
JOH-UNI-1b27fa5e-2
0.490
ALF-EVA-5b152d2f-1
0.490
PET-UNK-9b053684-3
0.487
PET-UNK-615ad708-3
0.487
PET-UNK-615ad708-6
0.487
PET-UNK-9b053684-6
0.487
JOH-UNI-f51e3bbc-3
0.485
ADA-UCB-dc2b944c-9
0.485
ALP-POS-696356e4-1
0.485
ALP-POS-ce760d3f-7
0.485
EDG-MED-5d232de5-2
0.485
EDG-MED-5d232de5-1
0.485
DAR-DIA-b4e9dd8d-1
0.481
DAR-DIA-b4e9dd8d-6
0.481
JOH-UNI-ea72002d-4
0.481
DAR-DIA-b4e9dd8d-3
0.481
ALF-EVA-5b152d2f-6
0.480
EDJ-MED-12c115cc-1
0.479
MAT-POS-f7918075-2
0.479
MAT-POS-bbbbc21a-2
0.479
EDJ-MED-12c115cc-2
0.479
JOH-UNI-ea72002d-3
0.477
PET-UNK-6314f867-1
0.476
RAL-THA-b00e3cbf-1
0.475
MAK-UNK-3875bbc8-3
0.474
PET-UNK-9b053684-2
0.474
PET-UNK-9b053684-5
0.474
JOH-UNI-f51e3bbc-4
0.471
BEN-DND-d1eb1f41-17
0.471
ALP-POS-ce760d3f-3
0.470
BEN-DND-4f474d93-2
0.470
BEN-DND-c852c98b-4
0.470
EDJ-MED-ba7e64f2-1
0.470
BEN-DND-c852c98b-5
0.466