4-[(E)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-enyl]benzonitrile
Formula:C23H17NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-enyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-enyl]benzonitrile |
| MolecularFormula | C23H17NO2 |
| Smiles | N#Cc1ccc(/C=C/C(c(cccc2)c2OCc2ccccc2)=O)cc1 |
| InChI | InChI=1S/C23H17NO2/c24-16-19-12-10-18(11-13-19)14-15-22(25)21-8-4-5-9-23(21)26-17-20-6-2-1-3-7-20/h1-15H,17H2 |
| InChIK | IKUPYUHMOOUIOE-UHFFFAOYSA-N |
| TotalMolweight | 339.393 |
| Molweight | 339.393 |
| MonoisotopicMass | 339.125929 |
| CLogP | 4.4875 |
| CLogS | -5.954 |
| H Acceptors | 3 |
| TotalSurfaceArea | 282.5 |
| Relative PSA | 0.12956 |
| PolarSurfaceArea | 50.09 |
| Druglikeness | -4.2337 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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