1-benzyl-4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium
Formula:C20H17NBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzyl-4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium is a drug-like molecule.
| MolName | 1-benzyl-4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium |
| MolecularFormula | C20H17NBr |
| Smiles | Brc1ccc(/C=C/c2cc[n+](Cc3ccccc3)cc2)cc1 |
| InChI | InChI=1S/C20H17BrN/c21-20-10-8-17(9-11-20)6-7-18-12-14-22(15-13-18)16-19-4-2-1-3-5-19/h1-15H,16H2/q+1 |
| InChIK | YBSBRTBEDGFWLK-UHFFFAOYSA-N |
| TotalMolweight | 351.266 |
| Molweight | 351.266 |
| MonoisotopicMass | 350.054435 |
| CLogP | 1.0248 |
| CLogS | -4.244 |
| H Acceptors | 1 |
| TotalSurfaceArea | 248.97 |
| Relative PSA | 0.011086 |
| PolarSurfaceArea | 3.88 |
| Druglikeness | -3.9583 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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