3-(4-nitrophenyl)-1-[(E)-2-(4-nitrophenyl)ethenyl]benzo[f]quinoline
Formula:C27H17N3O4
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
3-(4-nitrophenyl)-1-[(E)-2-(4-nitrophenyl)ethenyl]benzo[f]quinoline is not a drug-like molecule.
| MolName | 3-(4-nitrophenyl)-1-[(E)-2-(4-nitrophenyl)ethenyl]benzo[f]quinoline |
| MolecularFormula | C27H17N3O4 |
| Smiles | [O-][N+](c1ccc(/C=C/c2cc(-c(cc3)ccc3[N+]([O-])=O)nc3ccc(cccc4)c4c23)cc1)=O |
| InChI | InChI=1S/C27H17N3O4/c31-29(32)22-12-6-18(7-13-22)5-8-21-17-26(20-9-14-23(15-10-20)30(33)34)28-25-16-11-19-3-1-2-4-24(19)27(21)25/h1-17H |
| InChIK | IQJIVGZWSPTCNT-UHFFFAOYSA-N |
| TotalMolweight | 447.449 |
| Molweight | 447.449 |
| MonoisotopicMass | 447.121907 |
| CLogP | 5.284 |
| CLogS | -8.762 |
| H Acceptors | 7 |
| TotalSurfaceArea | 334.58 |
| Relative PSA | 0.21463 |
| PolarSurfaceArea | 104.53 |
| Druglikeness | -6.6608 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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