Molecular Properties | |
SMILES: | O=Cc1cc(-c2ccc(CN3CCN(C(=O)CCl)CC3)s2)ccc1[N+](=O)[O-] |
MW: | 407.07 |
Fraction sp3: | 0.33 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 83.76 |
cLogP: | 3.02 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
aldehyde
aldehyde
nitro group
Oxygen-nitrogen single bond
Aldehydes
Filter38_aldehyde
aromatic NO2
aldehyde
aldehyde
Dye 16 (1)
Aldehyde
SAD-SAT-9a6c5cf3-3
0.465
AAR-POS-0daf6b7e-2
0.455
AAR-POS-0daf6b7e-12
0.449
JOH-UNI-27ac80fd-23
0.449
MAK-UNK-c74072e5-1
0.424
MAK-UNK-c74072e5-2
0.400
MED-COV-4280ac29-25
0.396
LON-WEI-8f408cad-5
0.383
AAR-POS-0daf6b7e-17
0.383
DRR-IMP-38dce17f-8
0.378
AAR-POS-d2a4d1df-28
0.365
AAR-POS-d2a4d1df-24
0.357
AHN-SAT-de2502ba-3
0.356
MAK-UNK-e4a48a85-21
0.354
JOH-UNI-27ac80fd-38
0.352
DRR-IMP-38dce17f-6
0.346
MAR-LAB-ca4662a6-2
0.345
SAD-SAT-bc31ec01-7
0.344
JIA-UNI-93b03cae-1
0.341
MAK-UNK-7c9d1431-24
0.338
DRR-IMP-38dce17f-3
0.338
MAK-UNK-212f693e-8
0.337
LON-WEI-8f408cad-7
0.337
AAR-POS-0daf6b7e-13
0.337
SAD-SAT-5b1897b2-2
0.337
NEH-REV-107bcf72-5
0.337
DAV-CRI-d1e0885a-1
0.337
MED-COV-4280ac29-8
0.337
MAK-UNK-10dfa458-19
0.336
MAK-UNK-7c9d1431-28
0.333
MAK-UNK-7c9d1431-29
0.333
NIM-UNI-05f93fcc-8
0.330
MAK-UNK-7c9d1431-21
0.330
AAR-POS-d2a4d1df-35
0.329
JOH-UNI-0e1753c1-3
0.329
MED-COV-4280ac29-15
0.329
HYO-UNK-49a60884-1
0.329
JOH-UNI-27ac80fd-24
0.329
PAU-UNI-8cdd41c7-1
0.329
SAD-SAT-581007d4-2
0.326
MAK-UNK-7c9d1431-20
0.326
NAU-LAT-64f4b287-3
0.323
PAU-UNI-b2b6b158-1
0.323
MAR-TRE-6a44bbf2-54
0.322
MAK-UNK-7c9d1431-14
0.322
MAK-UNK-7c9d1431-16
0.322
DRR-IMP-38dce17f-2
0.322
DRR-IMP-38dce17f-1
0.321
NIM-UNI-05f93fcc-4
0.320
JOO-PER-58e158bd-1
0.320
SAD-SAT-581007d4-4
0.319
MAK-UNK-6ca90168-14
0.318
DRR-IMP-38dce17f-5
0.318
SAD-SAT-bc31ec01-1
0.318
DRR-IMP-38dce17f-7
0.318
SAD-SAT-29425be4-1
0.317
SEL-UNI-cd366922-6
0.315
MAK-UNK-af83ef51-22
0.315
AHN-SAT-de2502ba-15
0.315
DRR-IMP-38dce17f-4
0.314
JOK-SYG-18591e8f-1
0.311
AHN-SAT-de2502ba-14
0.310
SAD-SAT-581007d4-1
0.310
SAD-SAT-581007d4-7
0.310
SAD-SAT-65574d3f-1
0.310
MAT-POS-2db6411e-2
0.310
JOH-UNI-27ac80fd-39
0.309
NIM-UNI-05f93fcc-11
0.309
MAK-UNK-7c9d1431-18
0.309
MAT-POS-ee51dedd-1
0.308
SAD-SAT-5b1897b2-5
0.308
ASH-SAT-43770c7d-5
0.307
DAR-DIA-fb20be43-7
0.306
DAR-DIA-fb20be43-2
0.305
HYO-UNK-50298ba0-1
0.305
SAD-SAT-581007d4-3
0.304
MED-COV-4280ac29-33
0.304
MAR-TRE-6a44bbf2-12
0.303
MAK-UNK-e4a48a85-20
0.303
DAR-DIA-fb20be43-6
0.303
MAT-POS-162a9720-5
0.302
NIM-UNI-05f93fcc-14
0.302
MED-COV-4280ac29-37
0.302
DAR-DIA-fb20be43-8
0.302
PAU-UNI-19862c28-1
0.302
MAK-UNK-af83ef51-1
0.301
MAK-UNK-cd94b63c-1
0.300
MAK-UNK-176ca439-3
0.300
MAK-UNK-849bee6c-18
0.299
DAV-CRI-d1e0885a-4
0.299
SEL-UNI-cd366922-7
0.299
SAD-SAT-29425be4-16
0.298
STU-CHA-6cae54d3-1
0.298
TAM-UNI-d1c3dd9f-12
0.297
DAR-DIA-fb20be43-12
0.297
MAK-UNK-849bee6c-19
0.296
TAM-UNI-d1c3dd9f-17
0.296
NIM-UNI-05f93fcc-7
0.296
MED-COV-4280ac29-35
0.296
TAM-UNI-d1c3dd9f-18
0.296