6-bromo-1-[(E)-3-phenylprop-2-enyl]quinolin-1-ium
Formula:C18H15NBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-bromo-1-[(E)-3-phenylprop-2-enyl]quinolin-1-ium is a drug-like molecule.
| MolName | 6-bromo-1-[(E)-3-phenylprop-2-enyl]quinolin-1-ium |
| MolecularFormula | C18H15NBr |
| Smiles | Brc1cc2ccc[n+](C/C=C/c3ccccc3)c2cc1 |
| InChI | InChI=1S/C18H15BrN/c19-17-10-11-18-16(14-17)9-5-13-20(18)12-4-8-15-6-2-1-3-7-15/h1-11,13-14H,12H2/q+1 |
| InChIK | OSSUNMRRHZHVRT-UHFFFAOYSA-N |
| TotalMolweight | 325.228 |
| Molweight | 325.228 |
| MonoisotopicMass | 324.038785 |
| CLogP | 0.8062 |
| CLogS | -4.364 |
| H Acceptors | 1 |
| TotalSurfaceArea | 223.81 |
| Relative PSA | 0.012332 |
| PolarSurfaceArea | 3.88 |
| Druglikeness | -3.9583 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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