Molecular Properties | |
SMILES: | O=C(CCl)N1CCC(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)CC1 |
MW: | 543.16 |
Fraction sp3: | 0.64 |
HBA: | 8 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 133.61 |
cLogP: | 0.74 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
nitro group
Oxygen-nitrogen single bond
aromatic NO2
Dye 16 (1)
Dye 22
Hetero_hetero
AAR-POS-0daf6b7e-6
SAD-SAT-9a6c5cf3-5
0.517
SAD-SAT-9a6c5cf3-6
0.495
SAD-SAT-f2e2579e-6
0.495
SAD-SAT-f2e2579e-7
0.490
SAD-SAT-f2e2579e-5
0.478
MAK-UNK-69bf97dd-5
0.474
SAD-SAT-f2e2579e-10
0.462
SAD-SAT-f2e2579e-2
0.461
SAD-SAT-9a6c5cf3-9
0.458
SAD-SAT-9a6c5cf3-7
0.458
AHN-SAT-de2502ba-3
0.442
SAD-SAT-9a6c5cf3-2
0.433
SAD-SAT-f2e2579e-3
0.426
SAD-SAT-9a6c5cf3-10
0.417
SAD-SAT-f2e2579e-4
0.414
AAR-POS-d2a4d1df-28
0.386
SAD-SAT-9a6c5cf3-3
0.385
SAD-SAT-9a6c5cf3-4
0.385
SAD-SAT-f2e2579e-8
0.382
MAK-UNK-704ed37c-3
0.381
AHN-SAT-de2502ba-16
0.380
MAK-UNK-69bf97dd-3
0.379
SAD-SAT-f2e2579e-9
0.379
MAK-UNK-7c9d1431-4
0.376
TAT-ENA-80bfd3e5-25
0.376
MAK-UNK-750cfbcc-3
0.375
MAK-UNK-69bf97dd-6
0.375
MAR-TRE-6a44bbf2-79
0.375
SAD-SAT-f2e2579e-1
0.369
VIR-GIT-7b3d3065-2
0.366
AAR-POS-0daf6b7e-9
0.366
MAK-UNK-750cfbcc-5
0.366
MAR-TRE-6a44bbf2-100
0.362
AHN-SAT-de2502ba-4
0.362
AHN-SAT-de2502ba-9
0.362
MAK-UNK-704ed37c-7
0.360
GIA-UNK-eaadd1d4-3
0.359
MAK-UNK-7c9d1431-6
0.356
MAK-UNK-7c9d1431-19
0.355
MAK-UNK-69bf97dd-1
0.352
MAK-UNK-69bf97dd-2
0.349
JAY-UNK-11f5bdbd-1
0.348
MAK-UNK-7c9d1431-3
0.347
DRR-IMP-dff87f5e-2
0.347
MAK-UNK-704ed37c-2
0.345
AAR-POS-d2a4d1df-23
0.344
BEN-DND-03406596-10
0.344
LON-WEI-8f408cad-4
0.344
MAR-TRE-6a44bbf2-18
0.344
MAR-TRE-6a44bbf2-31
0.344
MAK-UNK-7c9d1431-5
0.344
MAK-UNK-7c9d1431-7
0.344
MAR-TRE-6a44bbf2-49
0.344
MAK-UNK-704ed37c-6
0.341
MAK-UNK-7c9d1431-8
0.341
MAR-TRE-6a44bbf2-26
0.341
TAT-ENA-80bfd3e5-43
0.340
MAR-TRE-6a44bbf2-65
0.340
MAK-UNK-7c9d1431-11
0.340
MAR-TRE-6a44bbf2-38
0.340
MAK-UNK-7c9d1431-1
0.340
MAK-UNK-704ed37c-1
0.337
MAK-UNK-7c9d1431-10
0.337
MAR-TRE-6a44bbf2-32
0.337
ABB-MCD-f8003a30-1
0.337
MAR-TRE-6a44bbf2-36
0.333
MAK-UNK-7c9d1431-2
0.333
MAR-TRE-4f781e27-67
0.333
MAK-UNK-704ed37c-4
0.333
MAK-UNK-704ed37c-5
0.333
MAK-UNK-69bf97dd-9
0.330
BEN-DND-76ad4ac9-6
0.330
MAK-UNK-c74072e5-8
0.326
MAK-UNK-d4768348-6
0.326
MAT-POS-162a9720-5
0.326
AAR-POS-d2a4d1df-44
0.326
DRR-IMP-dff87f5e-3
0.326
SAD-SAT-5b1897b2-9
0.325
DRR-IMP-dff87f5e-8
0.323
DRR-IMP-dff87f5e-7
0.322
BEN-DND-03406596-3
0.320
PEI-IMP-ca0b2813-3
0.320
BEN-DND-76ad4ac9-14
0.320
IND-SYN-6c8299e8-2
0.320
MAK-UNK-69bf97dd-4
0.315
PEI-IMP-ca0b2813-1
0.312
TAT-ENA-80bfd3e5-27
0.311
NIM-UNI-310206f0-70
0.311
SAD-SAT-bc31ec01-5
0.311
MAK-UNK-7c9d1431-26
0.310
MAR-TRE-6a44bbf2-22
0.310
AHN-SAT-de2502ba-11
0.310
MAK-UNK-704ed37c-8
0.308
SAD-SAT-3a925b8b-2
0.308
KAY-MCD-d0fe5261-1
0.308
MAR-TRE-6a44bbf2-66
0.308
PEI-IMP-ca0b2813-2
0.308
MAR-LAB-efb042c5-5
0.308
MAR-TRE-6a44bbf2-68
0.308
MAR-TRE-fd17a9b8-62
0.308