[(E)-3-phenyl-1-pyridin-1-ium-1-ylprop-2-enyl] benzoate
Formula:C21H18NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-3-phenyl-1-pyridin-1-ium-1-ylprop-2-enyl] benzoate is a drug-like molecule.
| MolName | [(E)-3-phenyl-1-pyridin-1-ium-1-ylprop-2-enyl] benzoate |
| MolecularFormula | C21H18NO2 |
| Smiles | O=C(c1ccccc1)OC(/C=C/c1ccccc1)[n+]1ccccc1 |
| InChI | InChI=1S/C21H18NO2/c23-21(19-12-6-2-7-13-19)24-20(22-16-8-3-9-17-22)15-14-18-10-4-1-5-11-18/h1-17,20H/q+1/t20-/m0/s1 |
| InChIK | HRYIACNWAUJXKB-FQEVSTJZSA-N |
| TotalMolweight | 316.379 |
| Molweight | 316.379 |
| MonoisotopicMass | 316.133754 |
| CLogP | 0.3043 |
| CLogS | -4.41 |
| H Acceptors | 3 |
| TotalSurfaceArea | 256.83 |
| Relative PSA | 0.10046 |
| PolarSurfaceArea | 30.18 |
| Druglikeness | -1.5023 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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