Molecular Properties | |
SMILES: | O=C([C@@H]1CCOc2ccc(Cl)cc21)N(N=C=S)c1cncc2ccccc12 |
MW: | 395.05 |
Fraction sp3: | 0.15 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 54.79 |
cLogP: | 4.81 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
carbodiimide_iso#thio#cyanate
imine
Oxygen-nitrogen single bond
Thiocarbonyl group
Cumulated double bonds
Singel acyclic N-N bonds
Filter8_thio_isocyanat_diimin
acyl hydrazine
allene
isocyanates_and_isothiocyanates
Thiocarbonyl_group
VLA-UCB-05e51b3f-4
0.681
VLA-UCB-50c39ae8-1
0.681
WIL-UCB-7ba4ac3a-2
0.678
MAK-UNK-3875bbc8-2
0.678
PET-UNK-064639eb-6
0.667
PET-UNK-064639eb-3
0.667
DAR-DIA-5ff57136-14
0.646
VLA-UCB-50c39ae8-6
0.642
VLA-UCB-05e51b3f-9
0.642
VLA-UNK-5c5a631c-3
0.639
DAR-DIA-5ff57136-13
0.639
VLA-UCB-05e51b3f-10
0.635
VLA-UCB-50c39ae8-7
0.635
MAT-POS-090737b9-1
0.635
DAR-DIA-5ff57136-15
0.633
DAR-DIA-5ff57136-11
0.633
DAR-DIA-5ff57136-16
0.633
VLA-UCB-34f3ed0c-1
0.626
DAR-DIA-5ff57136-10
0.626
VLA-UCB-34f3ed0c-19
0.626
VLA-UNK-4b5c0188-1
0.622
DAR-DIA-5ff57136-17
0.620
JOH-UNI-ea72002d-7
0.616
VLA-UNK-5c5a631c-2
0.610
JOH-UNI-ea72002d-1
0.610
ALP-UNI-44c99a80-3
0.608
JOH-UNI-ea72002d-6
0.604
VLA-UCB-34f3ed0c-20
0.604
ALP-UNI-44c99a80-2
0.587
MAT-POS-9db1e783-3
0.581
DAR-DIA-5ff57136-19
0.581
DAR-DIA-5ff57136-9
0.581
DAR-DIA-5ff57136-12
0.579
VLA-UNK-5c5a631c-1
0.575
MAK-UNK-83e0a0b4-3
0.565
VLA-UCB-50c39ae8-4
0.555
VLA-UCB-05e51b3f-7
0.555
MAT-POS-f7918075-1
0.536
MAT-POS-b3e365b9-2
0.536
VLA-UCB-1dbca3b4-15
0.536
MAT-POS-b3e365b9-1
0.536
NIR-WEI-acbd6416-2
0.520
FRA-DIA-a1f3a927-1
0.520
ALF-EVA-5b152d2f-4
0.520
DAR-DIA-6a508060-1
0.515
DAR-DIA-6a508060-2
0.515
MAK-UNK-3875bbc8-1
0.515
ALF-EVA-a24cc7ce-2
0.510
NIR-THE-af15c15d-1
0.495
NIR-THE-47736cde-2
0.481
MAT-POS-e69ad64a-2
0.481
NIR-THE-47736cde-1
0.481
NIR-THE-2069301b-1
0.476
BEN-DND-d1eb1f41-17
0.472
ADA-UCB-dc2b944c-10
0.471
ALP-POS-ce760d3f-7
0.471
EDG-MED-5d232de5-2
0.471
ALP-POS-696356e4-1
0.471
EDG-MED-5d232de5-1
0.471
JOH-UNI-21fd6073-3
0.467
JOH-UNI-ea72002d-3
0.464
JOH-UNI-1b27fa5e-2
0.462
ALF-EVA-5b152d2f-1
0.462
ALF-EVA-5b152d2f-2
0.462
MAK-UNK-3875bbc8-3
0.460
DAR-DIA-076fb6ea-15
0.460
ADA-UCB-dc2b944c-9
0.457
JOH-UNI-f51e3bbc-3
0.457
JOH-UNI-ea72002d-4
0.455
ALF-EVA-5b152d2f-6
0.453
BEN-DND-c852c98b-1
0.449
JOH-UNI-f51e3bbc-4
0.444
JOH-UNI-21fd6073-4
0.443
DAR-DIA-b4e9dd8d-1
0.442
DAR-DIA-b4e9dd8d-3
0.442
DAR-DIA-b4e9dd8d-6
0.442
BEN-DND-4f474d93-2
0.442
BEN-DND-c852c98b-4
0.442
ALP-POS-ce760d3f-3
0.442
EDJ-MED-ba7e64f2-1
0.442
EDJ-MED-12c115cc-1
0.436
MAT-POS-f7918075-2
0.436
EDJ-MED-12c115cc-2
0.436
MAT-POS-bbbbc21a-2
0.436
BEN-DND-c852c98b-7
0.435
MAK-UNK-8be7dca9-8
0.431
RAL-THA-b9d6aec1-3
0.431
MAK-UNK-8be7dca9-7
0.430
JOH-SUS-a69c159d-2
0.429
JOH-UNI-21fd6073-1
0.427
BEN-DND-c852c98b-6
0.427
BEN-DND-c852c98b-3
0.426
ERI-UCB-8d4e5055-4
0.426
ALP-POS-82da25a3-2
0.426
PET-UNK-ee8352fa-4
0.426
MAT-POS-f9802937-7
0.426
BEN-DND-c852c98b-5
0.426
MAT-POS-8293a91a-3
0.426
ADA-UCB-dc2b944c-11
0.425
BEN-DND-a7517465-2
0.425