(E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-chlorophenyl)prop-2-en-1-one
Formula:C21H17NOCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-chlorophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-chlorophenyl)prop-2-en-1-one |
| MolecularFormula | C21H17NOCl |
| Smiles | O=C(/C=C/[n+]1cc(Cc2ccccc2)ccc1)c(cc1)ccc1Cl |
| InChI | InChI=1S/C21H17ClNO/c22-20-10-8-19(9-11-20)21(24)12-14-23-13-4-7-18(16-23)15-17-5-2-1-3-6-17/h1-14,16H,15H2/q+1 |
| InChIK | DXTYKWOOSZTJDD-UHFFFAOYSA-N |
| TotalMolweight | 334.825 |
| Molweight | 334.825 |
| MonoisotopicMass | 334.099866 |
| CLogP | 0.1593 |
| CLogS | -4.85 |
| H Acceptors | 2 |
| TotalSurfaceArea | 263.51 |
| Relative PSA | 0.05996 |
| PolarSurfaceArea | 20.95 |
| Druglikeness | -0.49356 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| 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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