Molecular Properties | |
SMILES: | O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1 |
MW: | 480.48 |
Fraction sp3: | 0.0 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 130.44 |
cLogP: | 5.3517 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2867971861 |
MolPort: | MolPort-001-506-496 |
nitro group
Oxygen-nitrogen single bond
aromatic NO2
Dye 16 (1)
Dye 29
AAR-POS-d2a4d1df-1
CHR-SOS-7098f804-6
0.780
CHR-SOS-7098f804-9
0.463
CHR-SOS-7098f804-5
0.438
CHR-SOS-7098f804-3
0.386
KEI-TRE-d5e2018a-90
0.333
CHR-SOS-7098f804-8
0.328
AAR-UNI-c25c2f1e-82
0.321
AAR-UNI-c25c2f1e-2
0.304
DAV-IMP-59dd6621-10
0.301
AAR-UNI-c25c2f1e-9
0.301
CHR-SOS-7098f804-2
0.299
RUT-UNI-630c5802-10
0.296
RUT-UNI-630c5802-2
0.292
RUT-UNI-630c5802-12
0.290
NAU-LAT-64f4b287-8
0.289
ROD-LAS-d5538ff9-9
0.289
MAR-TRE-6a44bbf2-71
0.289
RUT-UNI-630c5802-11
0.287
RUT-UNI-630c5802-3
0.286
RUT-UNI-630c5802-4
0.286
RUT-UNI-630c5802-6
0.286
CAS-DEP-167c18e3-2
0.284
MAR-TRE-9d18ae8c-18
0.282
RUT-UNI-630c5802-7
0.280
RUT-UNI-630c5802-8
0.280
RUT-UNI-630c5802-14
0.280
NIC-UNI-80385019-1
0.277
MAR-TRE-9d18ae8c-9
0.276
RUT-UNI-630c5802-15
0.275
RUT-UNI-630c5802-16
0.275
COM-UCB-8c7d23dc-2
0.269
RUT-UNI-630c5802-13
0.264
RUT-UNI-630c5802-9
0.262
RUT-UNI-630c5802-1
0.257
AAR-UNI-c25c2f1e-65
0.256
EMI-TUK-a58865cc-2
0.256
RUT-UNI-630c5802-5
0.255
DRA-CSI-3ab97369-14
0.253
DRA-CSI-13f611db-2
0.253
JOH-SUS-bab12148-1
0.250
MAR-TRE-1c920f6f-90
0.250
GAB-FAC-0d239413-1
0.247
CHR-SOS-7098f804-7
0.243
ZAC-WAB-b0242612-1
0.243
TER-UNK-b9d4d16f-5
0.242
DAV-IMP-59dd6621-11
0.240
ALP-POS-8df010a9-1
0.240
MAR-TRE-1c920f6f-98
0.238
COM-UCB-1ef4e90e-6
0.238
CLI-UNI-032f7715-2
0.235
MAR-LAB-ff9967db-5
0.234
MAR-TRE-e86a56b5-69
0.234
AAR-POS-0daf6b7e-5
0.234
DRV-DNY-ae159ed1-8
0.233
AAR-UNI-c25c2f1e-30
0.232
MAR-TRE-e86a56b5-94
0.232
DRA-CSI-3ab97369-8
0.230
CHR-SOS-7098f804-18
0.230
MAR-TRE-fd17a9b8-56
0.229
DRP-THE-fc26dc53-1
0.229
CHR-SOS-7098f804-1
0.229
BEN-DND-031a96cc-8
0.227
JAR-IMP-dd656357-4
0.226
KEI-TRE-d5e2018a-12
0.225
COM-UCB-1ef4e90e-4
0.225
MAR-TRE-0fda4e82-84
0.225
MAR-TRE-f6f5f473-29
0.225
KEI-TRE-d5e2018a-28
0.225
AAR-UNI-c25c2f1e-60
0.224
AAR-UNI-c25c2f1e-87
0.223
MAR-TRE-4f781e27-12
0.222
MAR-TRE-799db12b-93
0.222
GIA-UNK-d2defdc3-2
0.221
MAK-UNK-129dcd6f-16
0.220
DRV-DNY-ae159ed1-9
0.220
MAR-TRE-92684b97-25
0.220
JOH-UNI-c7afdb96-4
0.220
AAR-POS-fca48359-2
0.220
MAR-TRE-9d18ae8c-15
0.220
SAD-SAT-6b5a89f0-8
0.219
NIC-UNI-0cb6411b-1
0.219
CHR-SOS-7098f804-12
0.218
MAK-UNK-3f402c2b-18
0.217
LOR-NOR-c954e7ad-6
0.217
MAR-TRE-fd17a9b8-63
0.216
MAR-TRE-4f781e27-49
0.215
SWA-SYN-40d44a84-3
0.215
KEI-TRE-d5e2018a-35
0.214
JOH-UNI-c7afdb96-16
0.213
JOH-UNI-c7afdb96-17
0.213
LON-WEI-1908424e-12
0.213
DRA-CSI-7ec17797-16
0.212
SID-ELM-2583a2cd-6
0.211
MAR-TRE-66ac689e-51
0.209
AAR-UNI-c25c2f1e-97
0.209
MAR-LAB-ff9967db-35
0.209
ANT-DIA-b7f58f21-4
0.209
AAR-UNI-c25c2f1e-39
0.209
MAR-TRE-4f781e27-98
0.208
MAT-POS-162a9720-5
0.208