Molecular Properties | |
SMILES: | Cc1cc(Cl)c(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1C |
MW: | 438.767 |
Fraction sp3: | 0.2 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 120.42 |
cLogP: | 4.62484 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
nitro group
Oxygen-nitrogen single bond
Activated haloaromatics
Nitro compounds
aromatic NO2
high halogen content (>3)
Dye 16 (1)
nitro aromatic 2+
Dinitrobenzene_3
Nitro_more_than_one
AAR-POS-dddeddbf-2
0.737
JAR-KUA-41bd5a3d-16
0.192
SAD-SAT-2ceae68f-5
0.184
MAK-UNK-194150d3-1
0.178
ABI-SAT-a53b70f8-5
0.177
JON-UIO-82a15e73-8
0.176
CHR-SOS-7098f804-1
0.174
DRP-THE-fc26dc53-1
0.174
RED-RED-10c9212c-21
0.174
DRR-IMP-dff87f5e-6
0.171
BEN-DND-d1eb1f41-14
0.170
KEI-TRE-d5e2018a-31
0.170
MAR-TRE-fffca54f-97
0.169
DRV-DNY-5c7d8ee8-10
0.167
EDJ-MED-32ea7ca7-1
0.167
DRV-DNY-5c7d8ee8-9
0.165
MAR-TRE-0fda4e82-55
0.164
MAR-UCB-195bc32d-32
0.163
DRV-DNY-5c7d8ee8-12
0.163
KEI-TRE-d5e2018a-14
0.163
GER-UNI-05c7e912-1
0.163
SAD-SAT-2fd372d1-3
0.163
MAR-UNI-9d4da90d-4
0.163
MAR-LAB-ff9967db-23
0.162
LON-WEI-5e7d1b3e-69
0.160
LON-WEI-4d77710c-69
0.160
MAK-UNK-7c9d1431-4
0.159
IND-SYN-6c8299e8-2
0.159
MAK-UNK-f203cb68-18
0.159
TAT-ENA-80bfd3e5-25
0.159
SAD-SAT-9a6c5cf3-1
0.159
RAV-REL-e0cd5b56-3
0.158
EDJ-MED-343bb62d-3
0.157
AAR-POS-0daf6b7e-46
0.157
MAK-UNK-7c9d1431-8
0.157
CHR-SOS-7098f804-3
0.157
MAR-TRE-be9ff7d2-65
0.157
MAR-TRE-6a44bbf2-26
0.157
EDJ-MED-ee742daa-4
0.156
UNK-CYC-68f84b31-49
0.156
DRR-IMP-38dce17f-8
0.156
MAR-UNK-5c9ee000-1
0.156
JAN-GHE-83b26c96-14
0.156
DAR-DIA-0cde14eb-76
0.156
ALP-POS-95b75b4d-3
0.156
JAN-GHE-83b26c96-23
0.156
MAT-POS-162a9720-2
0.155
NIL-NON-a189c016-1
0.155
DRV-DNY-5c7d8ee8-11
0.155
JAG-UCB-1d922829-6
0.155
EDJ-MED-1b5395f9-5
0.155
EDJ-MED-1b5395f9-6
0.155
EDJ-MED-1b5395f9-4
0.155
JAG-UCB-a3ef7265-21
0.154
ROD-LAS-d5538ff9-1
0.153
VID-DNY-1d288c6c-5
0.153
SAD-SAT-f2e2579e-6
0.153
RAV-REL-e0cd5b56-2
0.153
AHN-SAT-de2502ba-3
0.153
MAT-POS-f42f3716-2
0.152
VID-DNY-1d288c6c-3
0.152
MAT-POS-b5746674-39
0.152
UNK-CYC-68f84b31-37
0.152
UNK-UNK-2ede4078-48
0.152
DRV-DNY-3e405af9-6
0.152
CHR-SOS-7098f804-2
0.151
ALP-POS-95b75b4d-15
0.151
BEN-VAN-ed886787-17
0.150
MAR-TRE-6a44bbf2-93
0.150
MAR-TRE-8190bb11-53
0.149
UNK-CYC-68f84b31-42
0.149
DAN-RED-da448e80-17
0.149
ROD-UFR-0ea09143-1
0.149
MAR-TRE-fffca54f-91
0.148
BAP-BUY-55f8bcae-1
0.148
JOH-UNI-a38a7bdd-4
0.147
JOH-UNI-a38a7bdd-3
0.147
DAN-RED-da448e80-9
0.147
NIM-UNI-05f93fcc-10
0.147
ERI-UCB-fbdd3ea1-15
0.147
BEN-DND-a02b439d-10
0.147
MAR-TRE-14ce9fd6-94
0.147
MAR-UNK-2ebea07b-1
0.147
SAD-SAT-b55127ae-5
0.146
JAR-KUA-8c13982c-8
0.146
MAR-TRE-a9136c7b-81
0.146
WAR-XCH-79d12f6e-2
0.146
AHN-SAT-de2502ba-9
0.146
MAR-TRE-c317dd82-100
0.146
EDG-MED-0da5ad92-10
0.146
JAN-GHE-83b26c96-22
0.146
ROD-UFR-d5063330-1
0.146
JOH-UNI-a38a7bdd-7
0.146
JOH-UNI-a38a7bdd-8
0.146
UNK-CYC-68f84b31-84
0.145
NIM-NMI-8bb27a2b-21
0.145
MIC-UNK-5b1ead09-1
0.145
CHO-MSK-6e55470f-23
0.145
MAR-TRE-6c5ef77a-44
0.145
AHN-SAT-de2502ba-13
0.144