(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-oxo-4-phenylfuran-3-carbonitrile
Formula:C18H9NO2Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-oxo-4-phenylfuran-3-carbonitrile is a drug-like molecule.
| MolName | (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-oxo-4-phenylfuran-3-carbonitrile |
| MolecularFormula | C18H9NO2Cl2 |
| Smiles | N#CC(C(O/C1=C\c(cc2)cc(Cl)c2Cl)=O)=C1c1ccccc1 |
| InChI | InChI=1S/C18H9Cl2NO2/c19-14-7-6-11(8-15(14)20)9-16-17(12-4-2-1-3-5-12)13(10-21)18(22)23-16/h1-9H |
| InChIK | ZOTVPOUZTMZTMH-UHFFFAOYSA-N |
| TotalMolweight | 342.18 |
| Molweight | 342.18 |
| MonoisotopicMass | 341.001033 |
| CLogP | 3.8414 |
| CLogS | -5.424 |
| H Acceptors | 3 |
| TotalSurfaceArea | 247.45 |
| Relative PSA | 0.14791 |
| PolarSurfaceArea | 50.09 |
| Druglikeness | -4.1862 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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