(5Z)-5-[(4-chlorophenyl)methylidene]-2-oxo-4-phenylfuran-3-carbonitrile
Formula:C18H10NO2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[(4-chlorophenyl)methylidene]-2-oxo-4-phenylfuran-3-carbonitrile is a drug-like molecule.
| MolName | (5Z)-5-[(4-chlorophenyl)methylidene]-2-oxo-4-phenylfuran-3-carbonitrile |
| MolecularFormula | C18H10NO2Cl |
| Smiles | N#CC(C(O/C1=C\c(cc2)ccc2Cl)=O)=C1c1ccccc1 |
| InChI | InChI=1S/C18H10ClNO2/c19-14-8-6-12(7-9-14)10-16-17(13-4-2-1-3-5-13)15(11-20)18(21)22-16/h1-10H |
| InChIK | IVAQWRMCZKWOLS-UHFFFAOYSA-N |
| TotalMolweight | 307.735 |
| Molweight | 307.735 |
| MonoisotopicMass | 307.040006 |
| CLogP | 3.2354 |
| CLogS | -4.688 |
| H Acceptors | 3 |
| TotalSurfaceArea | 232.03 |
| Relative PSA | 0.15774 |
| PolarSurfaceArea | 50.09 |
| Druglikeness | -4.1862 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| 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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