(E)-1-(4-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one
Formula:C14H11NOBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one |
| MolecularFormula | C14H11NOBr |
| Smiles | O=C(/C=C/[n+]1ccccc1)c(cc1)ccc1Br |
| InChI | InChI=1S/C14H11BrNO/c15-13-6-4-12(5-7-13)14(17)8-11-16-9-2-1-3-10-16/h1-11H/q+1 |
| InChIK | NMKMEPAZBFIABO-UHFFFAOYSA-N |
| TotalMolweight | 289.151 |
| Molweight | 289.151 |
| MonoisotopicMass | 288.0024 |
| CLogP | -1.5374 |
| CLogS | -3.237 |
| H Acceptors | 2 |
| TotalSurfaceArea | 193.2 |
| Relative PSA | 0.081781 |
| PolarSurfaceArea | 20.95 |
| Druglikeness | -2.3182 |
| 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 | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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