Molecular Properties | |
SMILES: | CC1=C(C(=O)Nc2cccnc2)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 |
MW: | 404.15 |
Fraction sp3: | 0.23 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 114.23 |
cLogP: | 3.6 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6980236498 |
MolPort: | MolPort-001-847-486 |
nitro group
Oxygen-nitrogen single bond
Ketones
aromatic NO2
Ketone
Dye 16 (1)
Dye 11
ALE-HEI-f28a35b5-9
KEI-TRE-d5e2018a-12
0.773
KEI-TRE-d5e2018a-5
0.634
KEI-TRE-d5e2018a-8
0.510
KEI-TRE-d5e2018a-35
0.405
KEI-TRE-d5e2018a-90
0.380
EMI-TUK-a58865cc-2
0.350
KEI-TRE-d5e2018a-3
0.346
KEI-TRE-d5e2018a-57
0.342
KEI-TRE-d5e2018a-4
0.333
KEI-TRE-d5e2018a-60
0.319
KEI-TRE-d5e2018a-20
0.317
JAN-GHE-4287bd1a-9
0.316
MAR-TRE-2fd8122f-73
0.312
MAR-TRE-3e4e6814-45
0.312
MED-UNK-e6e8ef8a-6
0.306
MED-UNK-e6e8ef8a-7
0.306
KEI-TRE-d5e2018a-77
0.306
MAR-TRE-b77b7921-53
0.306
MAR-TRE-2fd8122f-27
0.305
BAR-COM-21d20d65-5
0.303
KEI-TRE-d5e2018a-72
0.301
KEI-TRE-d5e2018a-14
0.299
KEI-TRE-d5e2018a-45
0.299
CHR-SOS-7098f804-12
0.299
MAR-TRE-2fd8122f-5
0.298
MAR-TRE-4b834d9a-67
0.296
KEI-TRE-d5e2018a-2
0.296
WAR-XCH-eb7b662f-6
0.289
MAR-TRE-f6f5f473-46
0.288
WIL-UNI-5578df48-23
0.288
MAR-TRE-2fd8122f-55
0.288
MAR-TRE-7f7bb9f0-97
0.287
MAR-TRE-2fd8122f-8
0.287
MAR-TRE-74c6519b-66
0.287
BAR-COM-21d20d65-2
0.286
MAR-TRE-2fd8122f-24
0.283
MAR-TRE-2fd8122f-36
0.283
WIL-UNI-5578df48-27
0.283
MAR-TRE-f6f5f473-36
0.283
MAR-TRE-2fd8122f-18
0.283
MAR-TRE-2fd8122f-58
0.283
MAK-UNK-c749d764-17
0.283
MAR-TRE-2fd8122f-82
0.282
CHR-SOS-7098f804-15
0.282
MAK-UNK-129dcd6f-9
0.282
PET-SGC-1fc12be1-1
0.282
MAR-TRE-3e4e6814-62
0.280
MAR-TRE-04c86cea-81
0.280
MED-UNK-e6e8ef8a-1
0.280
MAR-TRE-04c86cea-53
0.280
MAR-TRE-f6f5f473-58
0.280
CHR-SOS-f7373dd1-4
0.279
MAR-TRE-2fd8122f-41
0.279
PET-SGC-59809fea-1
0.279
MAR-TRE-2fd8122f-84
0.278
CHA-MCP-85291e1d-1
0.278
MAR-TRE-b77b7921-74
0.278
MAR-TRE-2fd8122f-87
0.277
DAR-DIA-842b4336-16
0.277
CHR-SOS-7098f804-11
0.277
MAK-UNK-10dfa458-24
0.277
MAR-TRE-b77b7921-52
0.277
CHR-SOS-54d5cf3e-8
0.276
TAM-UNI-c140e31a-12
0.276
MAK-UNK-c749d764-27
0.275
MAR-TRE-2fd8122f-22
0.274
MAR-TRE-4b834d9a-57
0.274
MAR-TRE-b77b7921-70
0.274
CHR-SOS-f7373dd1-1
0.274
CHR-SOS-7098f804-14
0.274
TAM-UNI-c140e31a-6
0.274
MAR-TRE-2fd8122f-70
0.274
KEI-TRE-d5e2018a-28
0.273
MAR-TRE-f6f5f473-29
0.273
MAK-UNK-c749d764-7
0.273
MAK-UNK-d1e89583-7
0.273
MAR-TRE-9c797165-48
0.273
MAR-TRE-74c6519b-51
0.273
MAK-UNK-d1e89583-5
0.272
SAD-SAT-689b7d5a-9
0.272
MAR-TRE-2fd8122f-81
0.272
MED-UNK-e6e8ef8a-4
0.272
NAU-LAT-64f4b287-10
0.271
JAG-UCB-a3ef7265-7
0.271
EMI-TUK-a58865cc-3
0.271
MAR-TRE-2fd8122f-77
0.270
ALE-HEI-f28a35b5-9
0.270
AAR-POS-d2a4d1df-13
0.270
ALE-HEI-f28a35b5-4
0.270
FRA-FAC-9ed5a63a-1
0.270
MAR-TRE-7f7bb9f0-12
0.270
MAR-TRE-3e4e6814-92
0.270
MAR-TRE-2fd8122f-6
0.270
MAR-TRE-2fd8122f-30
0.270
MAR-TRE-2fd8122f-52
0.270
ANT-DIA-3c79be55-4
0.269
KEI-TRE-d5e2018a-44
0.269
MAR-TRE-b77b7921-91
0.269
MAT-POS-b5746674-81
0.268
CHR-SOS-59746812-3
0.268