4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile
Formula:C18H13NO
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile |
| MolecularFormula | C18H13NO |
| Smiles | N#Cc1ccc(/C=C(/CCc2c3cccc2)\C3=O)cc1 |
| InChI | InChI=1S/C18H13NO/c19-12-14-7-5-13(6-8-14)11-16-10-9-15-3-1-2-4-17(15)18(16)20/h1-8,11H,9-10H2 |
| InChIK | MENDGUCJODVXAP-UHFFFAOYSA-N |
| TotalMolweight | 259.307 |
| Molweight | 259.307 |
| MonoisotopicMass | 259.099714 |
| CLogP | 3.8484 |
| CLogS | -5.056 |
| H Acceptors | 2 |
| TotalSurfaceArea | 211.21 |
| Relative PSA | 0.12594 |
| PolarSurfaceArea | 40.86 |
| Druglikeness | -4.3668 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile | 2 - 4-[(Z)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile
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