(2Z)-4-chloro-2-[(4-chloroanilino)methylidene]-3-oxobutanenitrile
Formula:C11H8N2OCl2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(2Z)-4-chloro-2-[(4-chloroanilino)methylidene]-3-oxobutanenitrile is a drug-like molecule.
| MolName | (2Z)-4-chloro-2-[(4-chloroanilino)methylidene]-3-oxobutanenitrile |
| MolecularFormula | C11H8N2OCl2 |
| Smiles | N#C/C(/C(CCl)=O)=C/Nc(cc1)ccc1Cl |
| InChI | InChI=1S/C11H8Cl2N2O/c12-5-11(16)8(6-14)7-15-10-3-1-9(13)2-4-10/h1-4,7,15H,5H2 |
| InChIK | WBHJLTOWLXHLFF-UHFFFAOYSA-N |
| TotalMolweight | 255.104 |
| Molweight | 255.104 |
| MonoisotopicMass | 254.001367 |
| CLogP | 2.0096 |
| CLogS | -3.801 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 193.49 |
| Relative PSA | 0.1967 |
| PolarSurfaceArea | 52.89 |
| Druglikeness | -3.3208 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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