1-benzyl-4-[(E)-2-(3-nitrophenyl)ethenyl]pyridin-1-ium
Formula:C20H17N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzyl-4-[(E)-2-(3-nitrophenyl)ethenyl]pyridin-1-ium is a drug-like molecule.
| MolName | 1-benzyl-4-[(E)-2-(3-nitrophenyl)ethenyl]pyridin-1-ium |
| MolecularFormula | C20H17N2O2 |
| Smiles | [O-][N+](c1cc(/C=C/c2cc[n+](Cc3ccccc3)cc2)ccc1)=O |
| InChI | InChI=1S/C20H17N2O2/c23-22(24)20-8-4-7-18(15-20)10-9-17-11-13-21(14-12-17)16-19-5-2-1-3-6-19/h1-15H,16H2/q+1 |
| InChIK | VEYAYLWSYDFWBD-UHFFFAOYSA-N |
| TotalMolweight | 317.367 |
| Molweight | 317.367 |
| MonoisotopicMass | 317.129003 |
| CLogP | -0.622 |
| CLogS | -3.87 |
| H Acceptors | 4 |
| TotalSurfaceArea | 254.01 |
| Relative PSA | 0.13062 |
| PolarSurfaceArea | 49.7 |
| Druglikeness | -6.9544 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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