Molecular Properties | |
SMILES: | O=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 |
MW: | 347.03 |
Fraction sp3: | 0.42 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 100.83 |
cLogP: | 0.67 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Source | |
Mcule: | MCULE-8203650605 |
MolPort: | MolPort-005-310-803 |
nitro group
Oxygen-nitrogen single bond
aromatic NO2
Dye 16 (1)
Dye 22
Hetero_hetero
TAT-ENA-80bfd3e5-25
1.000
MAR-TRE-6a44bbf2-18
0.650
AAR-POS-d2a4d1df-23
0.650
BEN-DND-03406596-10
0.650
LON-WEI-8f408cad-4
0.650
MAK-UNK-7c9d1431-6
0.639
DRR-IMP-dff87f5e-8
0.629
IND-SYN-6c8299e8-2
0.606
MAK-UNK-7c9d1431-11
0.600
MAR-TRE-6a44bbf2-65
0.600
TAT-ENA-80bfd3e5-43
0.600
PEI-IMP-ca0b2813-3
0.582
JAY-UNK-11f5bdbd-1
0.581
ABB-MCD-f8003a30-1
0.578
MAR-TRE-6a44bbf2-32
0.578
MAK-UNK-7c9d1431-10
0.578
MAK-UNK-7c9d1431-8
0.562
MAR-TRE-6a44bbf2-26
0.562
MAK-UNK-7c9d1431-9
0.557
MAR-TRE-6a44bbf2-21
0.557
MAK-UNK-7c9d1431-19
0.552
DRR-IMP-dff87f5e-1
0.540
KAY-MCD-d0fe5261-1
0.540
MAR-TRE-6a44bbf2-58
0.540
BEN-DND-76ad4ac9-14
0.536
MAK-UNK-7c9d1431-3
0.536
BEN-DND-03406596-3
0.536
DRR-IMP-dff87f5e-2
0.536
DRR-IMP-dff87f5e-3
0.524
AAR-POS-d2a4d1df-44
0.524
MAK-UNK-7c9d1431-1
0.521
MAR-TRE-6a44bbf2-38
0.521
AAR-POS-d2a4d1df-27
0.516
MAR-LAB-efb042c5-5
0.516
DRR-IMP-dff87f5e-7
0.516
MAR-TRE-6a44bbf2-68
0.516
PEI-IMP-ca0b2813-1
0.515
DRR-IMP-dff87f5e-6
0.515
MAR-TRE-6a44bbf2-78
0.508
MAK-UNK-7c9d1431-13
0.508
MAR-TRE-6a44bbf2-31
0.507
MAR-TRE-6a44bbf2-49
0.507
MAK-UNK-7c9d1431-5
0.507
MAK-UNK-7c9d1431-7
0.507
DAN-MCD-50ec7d1f-1
0.500
SAD-SAT-bc31ec01-5
0.500
MAK-UNK-c74072e5-8
0.493
MAK-UNK-7c9d1431-17
0.493
DRR-IMP-dff87f5e-9
0.493
SAD-SAT-3a925b8b-2
0.492
PEI-IMP-ca0b2813-2
0.492
MAT-POS-ee51dedd-2
0.492
SAD-SAT-9a6c5cf3-5
0.487
MAK-UNK-7c9d1431-2
0.486
MAR-TRE-6a44bbf2-36
0.486
MAR-TRE-6a44bbf2-4
0.485
LON-WEI-8f408cad-2
0.485
AAR-POS-d2a4d1df-32
0.485
DRR-IMP-dff87f5e-4
0.484
MAK-UNK-7c9d1431-22
0.471
SAD-SAT-bc31ec01-4
0.464
BAP-BUY-55f8bcae-1
0.458
MAK-UNK-c74072e5-9
0.457
DRR-IMP-dff87f5e-5
0.449
MAR-TRE-6a44bbf2-8
0.449
AAR-POS-d2a4d1df-34
0.449
LON-WEI-8f408cad-3
0.448
AAR-POS-d2a4d1df-22
0.448
MAR-TRE-6a44bbf2-52
0.448
BEN-DND-03406596-8
0.444
KEN-MCD-6084b33e-1
0.444
MAK-UNK-d4768348-5
0.441
MAK-UNK-7c9d1431-12
0.441
MAK-UNK-6435e6c2-5
0.439
DRR-IMP-db50bf6e-4
0.438
DAN-MCD-5c762fbe-1
0.435
KAT-UNK-b2a0d5b1-1
0.431
PED-UNI-b79f0f51-1
0.429
MAR-TRE-6a44bbf2-45
0.427
MAK-UNK-7c9d1431-30
0.427
SAD-SAT-3a925b8b-9
0.426
DRR-IMP-db50bf6e-5
0.426
AAR-POS-0daf6b7e-15
0.426
MAK-UNK-d4768348-1
0.426
MAK-UNK-d4768348-4
0.426
MAR-TRE-6a44bbf2-7
0.425
AAR-POS-d2a4d1df-37
0.425
IND-SYN-6c8299e8-7
0.423
MED-COV-4280ac29-5
0.422
NIM-UNI-05f93fcc-2
0.421
SAD-SAT-3a925b8b-3
0.420
NIM-UNI-05f93fcc-1
0.420
MAK-UNK-d4768348-8
0.420
BEN-DND-03406596-2
0.419
BEN-DND-76ad4ac9-12
0.419
RHE-UNK-eb059eb9-1
0.417
AAR-POS-0daf6b7e-3
0.417
WAR-XCH-79d12f6e-6
0.417
AAR-POS-d2a4d1df-36
0.417
MAR-TRE-6a44bbf2-13
0.417