Molecular Properties | |
SMILES: | O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1cccnc1 |
MW: | 401.11 |
Fraction sp3: | 0.05 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 120.02 |
cLogP: | 3.01 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9303702046 |
MolPort: | MolPort-000-760-623 |
nitro group
Oxygen-nitrogen single bond
Filter82_pyridinium
aromatic NO2
Dye 16 (1)
ALE-HEI-f28a35b5-9
KEI-TRE-d5e2018a-45
0.473
KEI-TRE-d5e2018a-4
0.404
EMI-TUK-a58865cc-2
0.396
KEI-TRE-d5e2018a-90
0.371
MAR-TRE-f6f5f473-46
0.366
MAR-TRE-c317dd82-59
0.360
MAR-TRE-4b834d9a-97
0.356
KEI-TRE-d5e2018a-67
0.356
KEI-TRE-d5e2018a-26
0.356
MAR-TRE-3e4e6814-61
0.353
KEI-TRE-d5e2018a-74
0.350
MAR-TRE-3e4e6814-100
0.350
MAR-TRE-2fd8122f-54
0.347
MAR-TRE-9c797165-21
0.347
SAN-PRS-52b81272-2
0.345
MAR-TRE-4b834d9a-96
0.343
MAR-TRE-7f7bb9f0-50
0.343
DUN-NEW-f8ce3686-8
0.343
KEI-TRE-d5e2018a-14
0.340
KEI-TRE-d5e2018a-37
0.340
MAR-TRE-2fd8122f-43
0.340
MAR-TRE-2fd8122f-91
0.340
MAR-TRE-3e4e6814-65
0.340
MAR-TRE-4b834d9a-45
0.340
MAR-TRE-2fd8122f-78
0.337
MAR-TRE-9c797165-60
0.337
MAR-TRE-3e4e6814-66
0.337
MAR-TRE-4b834d9a-82
0.336
MAR-TRE-fd17a9b8-39
0.336
MAR-TRE-67513f76-81
0.333
KEI-TRE-d5e2018a-2
0.333
MAR-TRE-4b834d9a-31
0.333
MAR-TRE-74c6519b-47
0.333
MAR-TRE-b77b7921-91
0.333
LON-WEI-4d77710c-22
0.333
LON-WEI-5e7d1b3e-22
0.333
DUN-NEW-f8ce3686-9
0.333
MAR-TRE-67513f76-73
0.333
TAM-UNI-c140e31a-13
0.330
KEI-TRE-d5e2018a-68
0.330
MAR-TRE-2fd8122f-49
0.327
MAR-TRE-b77b7921-52
0.327
JOH-IMS-62aeb97d-5
0.325
MAK-UNK-ca11b4f7-1
0.325
TAM-UNI-c140e31a-7
0.324
TAM-UNI-c140e31a-12
0.324
MAR-TRE-2fd8122f-68
0.324
MAR-TRE-74c6519b-55
0.323
EDG-MED-0da5ad92-2
0.323
TAM-UNI-c140e31a-14
0.321
MAR-TRE-3e4e6814-27
0.321
MAR-TRE-67513f76-55
0.320
MAR-TRE-74c6519b-68
0.320
KEI-TRE-d5e2018a-48
0.319
MAR-TRE-7f7bb9f0-28
0.319
MAR-TRE-4b834d9a-27
0.318
MAR-TRE-3e4e6814-79
0.318
KEI-TRE-d5e2018a-23
0.318
BEN-DND-362d364a-11
0.318
MAR-TRE-7f7bb9f0-74
0.316
TAM-UNI-c140e31a-1
0.315
MAK-UNK-c749d764-13
0.313
KEI-TRE-d5e2018a-35
0.313
MAR-TRE-9c797165-87
0.312
MAR-TRE-2fd8122f-9
0.312
KEI-TRE-d5e2018a-6
0.312
MAR-TRE-7f7bb9f0-84
0.312
MAK-UNK-c749d764-17
0.312
MAK-UNK-a7b37c5e-1
0.312
EMI-TUK-a58865cc-1
0.311
NAU-LAT-64f4b287-10
0.310
MAR-TRE-2fd8122f-100
0.310
KEI-TRE-d5e2018a-85
0.310
DUN-NEW-f8ce3686-4
0.310
TAM-UNI-c140e31a-6
0.309
MAR-TRE-2fd8122f-63
0.309
DAR-DIA-842b4336-12
0.309
KAL-WAB-eb347ebe-1
0.306
MAR-TRE-2fd8122f-30
0.306
DAR-DIA-842b4336-16
0.305
FRA-FAC-9ed5a63a-2
0.305
MAK-UNK-a7b37c5e-2
0.305
MED-UNK-e6e8ef8a-2
0.305
AUS-ARG-7cfdce8f-11
0.304
MAR-TRE-9c797165-8
0.304
CHA-MCP-85291e1d-1
0.304
MAR-TRE-9c797165-95
0.304
ALE-HEI-f28a35b5-14
0.303
MAR-TRE-04c86cea-97
0.303
MAK-UNK-c749d764-27
0.302
MAR-TRE-2fd8122f-39
0.302
MAR-TRE-2fd8122f-21
0.302
CHR-SOS-7098f804-12
0.301
DAR-DIA-842b4336-10
0.301
WIL-UNI-5578df48-17
0.301
MAR-TRE-74c6519b-58
0.301
MAR-TRE-04c86cea-40
0.301
MAR-TRE-67513f76-87
0.300
CHA-MCP-85291e1d-5
0.300
MAR-TRE-d0525fbf-33
0.300