1-[(Z)-2-bromo-4-pyridin-1-ium-1-ylbut-2-enyl]pyridin-1-ium
Formula:C14H15N2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-2-bromo-4-pyridin-1-ium-1-ylbut-2-enyl]pyridin-1-ium is a drug-like molecule.
| MolName | 1-[(Z)-2-bromo-4-pyridin-1-ium-1-ylbut-2-enyl]pyridin-1-ium |
| MolecularFormula | C14H15N2Br |
| Smiles | Br/C(/C[n+]1ccccc1)=C\C[n+]1ccccc1 |
| InChI | InChI=1S/C14H15BrN2/c15-14(13-17-10-5-2-6-11-17)7-12-16-8-3-1-4-9-16/h1-11H,12-13H2/q+2 |
| InChIK | VJNNYOHRUFSSBX-UHFFFAOYSA-N |
| TotalMolweight | 291.191 |
| Molweight | 291.191 |
| MonoisotopicMass | 290.041859 |
| CLogP | -5.7458 |
| CLogS | -1.139 |
| H Acceptors | 2 |
| TotalSurfaceArea | 198.48 |
| Relative PSA | 0.027811 |
| PolarSurfaceArea | 7.76 |
| Druglikeness | -6.9917 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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