(E)-2-benzoyl-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile
Formula:C24H15NO
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-benzoyl-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C24H15NO |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cc1)ccc1C#Cc1ccccc1 |
| InChI | InChI=1S/C24H15NO/c25-18-23(24(26)22-9-5-2-6-10-22)17-21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h1-10,13-17H |
| InChIK | GSRWNBJIEXPYQD-UHFFFAOYSA-N |
| TotalMolweight | 333.389 |
| Molweight | 333.389 |
| MonoisotopicMass | 333.115364 |
| CLogP | 5.3398 |
| CLogS | -5.148 |
| H Acceptors | 2 |
| TotalSurfaceArea | 286.75 |
| Relative PSA | 0.092764 |
| PolarSurfaceArea | 40.86 |
| Druglikeness | -7.5703 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Symmetricatoms | 6 |
| StereoCon |
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