4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzonitrile
Formula:C17H10N2O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]benzonitrile |
| MolecularFormula | C17H10N2O2 |
| Smiles | N#Cc1ccc(/C=C(/C(c2ccccc2)=NO2)\C2=O)cc1 |
| InChI | InChI=1S/C17H10N2O2/c18-11-13-8-6-12(7-9-13)10-15-16(19-21-17(15)20)14-4-2-1-3-5-14/h1-10H |
| InChIK | WPSZJQOXUAYVMU-UHFFFAOYSA-N |
| TotalMolweight | 274.278 |
| Molweight | 274.278 |
| MonoisotopicMass | 274.074228 |
| CLogP | 3.6263 |
| CLogS | -4.944 |
| H Acceptors | 4 |
| TotalSurfaceArea | 216.66 |
| Relative PSA | 0.22205 |
| PolarSurfaceArea | 62.45 |
| Druglikeness | -5.5955 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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