Molecular Properties | |
SMILES: | O=C(CCl)N1CCC(C(=O)N2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)CC1 |
MW: | 490.14 |
Fraction sp3: | 0.48 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 87.0 |
cLogP: | 3.44 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
nitro group
Oxygen-nitrogen single bond
aromatic NO2
Dye 16 (1)
AAR-POS-0daf6b7e-6
SAD-SAT-f2e2579e-6
0.474
MAK-UNK-c74072e5-10
0.465
MAK-UNK-c74072e5-2
0.427
SAD-SAT-9a6c5cf3-5
0.402
AAR-POS-0daf6b7e-2
0.400
MAR-TRE-6a44bbf2-79
0.388
MAK-UNK-750cfbcc-3
0.388
SAD-SAT-9a6c5cf3-1
0.385
AAR-POS-d2a4d1df-28
0.382
AAR-POS-0daf6b7e-12
0.379
JOH-UNI-27ac80fd-23
0.379
VIR-GIT-7b3d3065-2
0.378
AAR-POS-0daf6b7e-9
0.378
MAK-UNK-750cfbcc-5
0.378
SAD-SAT-f2e2579e-3
0.378
MAK-UNK-c74072e5-1
0.370
SAD-SAT-9a6c5cf3-10
0.370
SAD-SAT-f2e2579e-4
0.369
SAD-SAT-f2e2579e-5
0.367
SAD-SAT-f2e2579e-10
0.356
MAK-UNK-704ed37c-7
0.356
MED-COV-4280ac29-25
0.354
SAD-SAT-9a6c5cf3-6
0.349
SAD-SAT-9a6c5cf3-4
0.345
MAK-UNK-704ed37c-4
0.345
SAD-SAT-9a6c5cf3-7
0.343
SAD-SAT-9a6c5cf3-9
0.343
SAD-SAT-f2e2579e-8
0.340
AAR-POS-0daf6b7e-17
0.337
LON-WEI-8f408cad-5
0.337
SAD-SAT-f2e2579e-9
0.336
SAD-SAT-f2e2579e-7
0.336
MAK-UNK-704ed37c-8
0.333
MAK-UNK-704ed37c-1
0.333
SAD-SAT-9a6c5cf3-2
0.333
MAK-UNK-704ed37c-3
0.330
SAD-SAT-29425be4-16
0.327
MED-COV-4280ac29-8
0.327
DRR-IMP-38dce17f-8
0.323
SAD-SAT-29425be4-14
0.323
MAK-UNK-704ed37c-6
0.322
SAD-SAT-29425be4-1
0.321
SAD-SAT-5b1897b2-9
0.321
BEN-DND-76ad4ac9-4
0.319
MAK-UNK-704ed37c-9
0.319
SAD-SAT-f2e2579e-2
0.316
AAR-POS-d2a4d1df-24
0.315
MAK-UNK-704ed37c-5
0.315
PAU-UNI-b2b6b158-1
0.313
SAD-SAT-29425be4-26
0.312
LON-WEI-120e5cf5-15
0.312
MAR-TRE-6a44bbf2-86
0.312
DRR-IMP-38dce17f-1
0.311
MAK-UNK-704ed37c-2
0.311
DRR-IMP-38dce17f-3
0.310
MAK-UNK-7c9d1431-24
0.310
DRR-IMP-38dce17f-5
0.308
SAD-SAT-f2e2579e-1
0.308
AHN-SAT-de2502ba-15
0.305
MAK-UNK-e4a48a85-21
0.305
MAR-TRE-6a44bbf2-66
0.304
MAK-UNK-750cfbcc-4
0.304
NIM-UNI-05f93fcc-3
0.304
YOI-UNK-15f562e8-2
0.301
JOH-UNI-27ac80fd-38
0.300
SAD-SAT-29425be4-6
0.298
STE-KUL-2e0d2e88-7
0.297
LON-WEI-120e5cf5-16
0.296
MAK-UNK-e4a48a85-20
0.295
LON-WEI-120e5cf5-5
0.295
MAK-UNK-3d7e3904-2
0.294
DRR-IMP-38dce17f-7
0.293
MAK-UNK-6ca90168-14
0.293
MAK-UNK-7c9d1431-28
0.293
MAK-UNK-af83ef51-1
0.293
SAD-SAT-29425be4-23
0.292
MAK-UNK-7c9d1431-29
0.292
MAR-LAB-ca4662a6-2
0.290
DRR-IMP-38dce17f-4
0.290
JOH-UNI-27ac80fd-24
0.290
LON-WEI-120e5cf5-8
0.289
MAR-TRE-6a44bbf2-15
0.289
AAR-POS-0daf6b7e-6
0.289
AHN-SAT-de2502ba-3
0.289
NAU-LAT-64f4b287-3
0.288
JAR-IMP-ed466bb3-20
0.287
MAK-UNK-7c9d1431-20
0.287
JIA-UNI-93b03cae-1
0.287
TAM-UNI-d1c3dd9f-9
0.287
DUN-NEW-f8ce3686-2
0.287
MED-COV-4280ac29-1
0.286
DAV-CRI-d1e0885a-1
0.286
MAK-UNK-c97f7c8f-1
0.283
AAR-POS-0daf6b7e-13
0.283
MAK-UNK-212f693e-8
0.283
LON-WEI-8f408cad-7
0.283
MAK-UNK-10dfa458-38
0.282
MAK-UNK-3d7e3904-3
0.282
LON-WEI-120e5cf5-20
0.281
SAD-SAT-29425be4-4
0.281