2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-8-nitroquinoline
Formula:C18H12N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-8-nitroquinoline is a drug-like molecule.
| MolName | 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-8-nitroquinoline |
| MolecularFormula | C18H12N2O4 |
| Smiles | [O-][N+](c1cccc2ccc(/C=C/c(cc3)cc4c3OCO4)nc12)=O |
| InChI | InChI=1S/C18H12N2O4/c21-20(22)15-3-1-2-13-6-8-14(19-18(13)15)7-4-12-5-9-16-17(10-12)24-11-23-16/h1-10H,11H2 |
| InChIK | SZAZVYZAHTXPBI-UHFFFAOYSA-N |
| TotalMolweight | 320.303 |
| Molweight | 320.303 |
| MonoisotopicMass | 320.079708 |
| CLogP | 3.4264 |
| CLogS | -5.653 |
| H Acceptors | 6 |
| TotalSurfaceArea | 236.81 |
| Relative PSA | 0.25924 |
| PolarSurfaceArea | 77.17 |
| Druglikeness | -6.5613 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-8-nitroquinoline | 2 - 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-8-nitroquinoline
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