8-nitro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline
Formula:C18H11N2O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-nitro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline is a drug-like molecule.
| MolName | 8-nitro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline |
| MolecularFormula | C18H11N2O2F3 |
| Smiles | [O-][N+](c1c2nc(/C=C/c3ccc(C(F)(F)F)cc3)ccc2ccc1)=O |
| InChI | InChI=1S/C18H11F3N2O2/c19-18(20,21)14-8-4-12(5-9-14)6-10-15-11-7-13-2-1-3-16(23(24)25)17(13)22-15/h1-11H |
| InChIK | PFOHTWCAPYUHGL-UHFFFAOYSA-N |
| TotalMolweight | 344.291 |
| Molweight | 344.291 |
| MonoisotopicMass | 344.077262 |
| CLogP | 4.1633 |
| CLogS | -5.72 |
| H Acceptors | 4 |
| TotalSurfaceArea | 246.01 |
| Relative PSA | 0.16825 |
| PolarSurfaceArea | 58.71 |
| Druglikeness | -13.851 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 8-nitro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline | 2 - 8-nitro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline
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