1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium
Formula:C14H14N
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium is a drug-like molecule.
| MolName | 1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium |
| MolecularFormula | C14H14N |
| Smiles | C(/C=C/c1ccccc1)[n+]1ccccc1 |
| InChI | InChI=1S/C14H14N/c1-3-8-14(9-4-1)10-7-13-15-11-5-2-6-12-15/h1-12H,13H2/q+1 |
| InChIK | BLGKHANBLJGCII-UHFFFAOYSA-N |
| TotalMolweight | 196.272 |
| Molweight | 196.272 |
| MonoisotopicMass | 196.112624 |
| CLogP | -1.2359 |
| CLogS | -2.029 |
| H Acceptors | 1 |
| TotalSurfaceArea | 170.58 |
| Relative PSA | 0.01618 |
| PolarSurfaceArea | 3.88 |
| Druglikeness | -2.1683 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 1 |
| Electronegative Atoms | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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