(E)-2-benzoyl-3-naphthalen-1-ylprop-2-enenitrile
Formula:C20H13NO
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-2-benzoyl-3-naphthalen-1-ylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-naphthalen-1-ylprop-2-enenitrile |
| MolecularFormula | C20H13NO |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C20H13NO/c21-14-18(20(22)16-8-2-1-3-9-16)13-17-11-6-10-15-7-4-5-12-19(15)17/h1-13H |
| InChIK | CUHDXUGRLHCEBO-UHFFFAOYSA-N |
| TotalMolweight | 283.329 |
| Molweight | 283.329 |
| MonoisotopicMass | 283.099714 |
| CLogP | 4.3502 |
| CLogS | -5.718 |
| H Acceptors | 2 |
| TotalSurfaceArea | 231.79 |
| Relative PSA | 0.11476 |
| PolarSurfaceArea | 40.86 |
| Druglikeness | -3.8403 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Symmetricatoms | 2 |
| StereoCon |
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