(E)-3-(3-benzylpyridin-1-ium-1-yl)-1-phenylprop-2-en-1-one
Formula:C21H18NO
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-benzylpyridin-1-ium-1-yl)-1-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(3-benzylpyridin-1-ium-1-yl)-1-phenylprop-2-en-1-one |
| MolecularFormula | C21H18NO |
| Smiles | O=C(/C=C/[n+]1cc(Cc2ccccc2)ccc1)c1ccccc1 |
| InChI | InChI=1S/C21H18NO/c23-21(20-11-5-2-6-12-20)13-15-22-14-7-10-19(17-22)16-18-8-3-1-4-9-18/h1-15,17H,16H2/q+1 |
| InChIK | DMWTUBYPKHYXPU-UHFFFAOYSA-N |
| TotalMolweight | 300.38 |
| Molweight | 300.38 |
| MonoisotopicMass | 300.138839 |
| CLogP | -0.4467 |
| CLogS | -4.114 |
| H Acceptors | 2 |
| TotalSurfaceArea | 248.09 |
| Relative PSA | 0.063687 |
| PolarSurfaceArea | 20.95 |
| Druglikeness | -0.60673 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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