Molecular Properties | |
SMILES: | COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1COc1cccc([N+](=O)[O-])c1 |
MW: | 485.08 |
Fraction sp3: | 0.22 |
HBA: | 7 |
HBD: | 0 |
Rotatable Bonds: | 8 |
TPSA: | 94.27 |
cLogP: | 5.16 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
nitro group
Oxygen-nitrogen single bond
aromatic NO2
Dye 16 (1)
MAT-POS-916a2c5a-1
0.571
NIM-UNI-13494739-4
0.543
TAT-ENA-80bfd3e5-9
0.543
NIM-UNI-13494739-3
0.454
MAR-LAB-efb042c5-4
0.447
NIM-UNI-13494739-1
0.435
JOH-MR_-42fa5481-10
0.431
JOH-MR_-42fa5481-5
0.413
JOH-MR_-42fa5481-3
0.409
MAR-LAB-ff9967db-37
0.405
NIM-UNI-13494739-9
0.404
JOH-MR_-42fa5481-7
0.400
JOH-MR_-42fa5481-4
0.398
JOH-MR_-42fa5481-9
0.396
MED-COV-4280ac29-30
0.394
JOH-MR_-42fa5481-6
0.383
NIM-UNI-13494739-10
0.377
JOH-MR_-42fa5481-13
0.377
MAR-LAB-efb042c5-3
0.372
JOH-MR_-42fa5481-2
0.360
JOH-MR_-42fa5481-11
0.357
JOH-MR_-42fa5481-12
0.357
JOH-MR_-42fa5481-14
0.342
JOH-MR_-42fa5481-1
0.339
NIM-UNI-13494739-8
0.336
NIM-UNI-13494739-7
0.325
TAT-ENA-80bfd3e5-17
0.325
NIM-UNI-13494739-5
0.325
NIM-UNI-13494739-6
0.315
UNK-UNK-2ede4078-67
0.307
MAR-LAB-efb042c5-1
0.297
TAT-ENA-80bfd3e5-5
0.291
TAT-ENA-80bfd3e5-45
0.287
MAT-POS-fa06b69f-7
0.287
JON-UNI-93996c9d-7
0.278
UNK-UNK-2ede4078-58
0.270
NIM-UNI-13494739-11
0.269
RED-RED-10c9212c-30
0.260
JOH-MR_-42fa5481-8
0.256
DRR-IMP-38dce17f-8
0.250
UNK-UNK-2ede4078-84
0.250
JON-UNI-93996c9d-12
0.244
JON-UNI-93996c9d-4
0.242
JON-UNI-93996c9d-6
0.240
UNK-UNK-2ede4078-68
0.239
UNK-UNK-2ede4078-77
0.237
NIM-UNI-13494739-2
0.237
TAT-ENA-80bfd3e5-15
0.236
JAR-KUA-8c13982c-11
0.234
MAK-UNK-987948f6-15
0.234
TAT-ENA-80bfd3e5-25
0.233
MAK-UNK-7c9d1431-4
0.233
MAR-TRE-6a44bbf2-82
0.231
SAD-SAT-5b1897b2-5
0.228
NIM-UNI-13494739-12
0.227
MAK-UNK-bae89c02-1
0.226
MAK-UNK-212f693e-10
0.225
SAL-INS-1c7a5a55-5
0.225
MAR-TRE-6a44bbf2-99
0.223
ANT-STE-dbb91f63-2
0.222
TAT-ENA-80bfd3e5-36
0.221
MAT-POS-fa06b69f-5
0.221
BEN-DND-76ad4ac9-4
0.221
DAR-DIA-caba39e3-2
0.218
MAK-UNK-a7992eb3-1
0.217
AAR-POS-5507155c-2
0.217
LON-WEI-120e5cf5-1
0.217
AAR-POS-f650c5f2-4
0.217
LON-WEI-120e5cf5-17
0.217
DAV-IMP-59dd6621-10
0.216
MAK-UNK-7c9d1431-19
0.216
MAK-UNK-c97f7c8f-1
0.216
SAL-INS-1c7a5a55-6
0.215
NAU-LAT-64f4b287-3
0.213
NAU-LAT-64f4b287-4
0.213
MAK-UNK-5d2caa6f-7
0.213
LON-WEI-120e5cf5-5
0.212
MAK-UNK-3f402c2b-25
0.212
AAR-POS-d2a4d1df-28
0.212
AGN-NEW-95323f67-3
0.212
AGN-NEW-9315dc74-2
0.212
LON-WEI-120e5cf5-3
0.212
NIM-UNI-43fe0159-10
0.212
YOI-UNK-15f562e8-1
0.211
KRI-MAR-d2e3ef86-25
0.209
HYO-UNK-1dbfcf16-1
0.209
MAT-POS-162a9720-5
0.209
MED-COV-4280ac29-17
0.209
NIM-UNI-43fe0159-9
0.209
DAR-DIA-caba39e3-10
0.209
LON-WEI-120e5cf5-21
0.208
DAN-LON-a5fc619e-9
0.208
FOC-CAS-e3a94da8-2
0.208
ARI-TAT-5792557e-10
0.207
MIH-UNI-e573136b-10
0.207
MAR-TRE-36bf7dba-54
0.207
PEI-IMP-668afc53-2
0.206
UNK-UNK-2ede4078-51
0.206
KEI-TRE-d5e2018a-2
0.206
SAD-SAT-29425be4-22
0.206