3-[(Z)-(3-oxo-1H-inden-2-ylidene)methyl]benzonitrile
Formula:C17H11NO
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(3-oxo-1H-inden-2-ylidene)methyl]benzonitrile is a drug-like molecule.
| MolName | 3-[(Z)-(3-oxo-1H-inden-2-ylidene)methyl]benzonitrile |
| MolecularFormula | C17H11NO |
| Smiles | N#Cc1cccc(/C=C(/Cc2c3cccc2)\C3=O)c1 |
| InChI | InChI=1S/C17H11NO/c18-11-13-5-3-4-12(8-13)9-15-10-14-6-1-2-7-16(14)17(15)19/h1-9H,10H2 |
| InChIK | GLPQIJJBNHBFCN-UHFFFAOYSA-N |
| TotalMolweight | 245.28 |
| Molweight | 245.28 |
| MonoisotopicMass | 245.084064 |
| CLogP | 3.5064 |
| CLogS | -4.786 |
| H Acceptors | 2 |
| TotalSurfaceArea | 197.45 |
| Relative PSA | 0.13472 |
| PolarSurfaceArea | 40.86 |
| Druglikeness | -3.3168 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - 3-[(Z)-(3-oxo-1H-inden-2-ylidene)methyl]benzonitrile | 2 - 3-[(Z)-(3-oxo-1H-inden-2-ylidene)methyl]benzonitrile
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