(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enenitrile
Formula:C9H5NCl2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-3-chloro-3-(4-chlorophenyl)prop-2-enenitrile |
| MolecularFormula | C9H5NCl2 |
| Smiles | N#C/C=C(/c(cc1)ccc1Cl)\Cl |
| InChI | InChI=1S/C9H5Cl2N/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-5H |
| InChIK | HAOPARUBVPVOCT-UHFFFAOYSA-N |
| TotalMolweight | 198.052 |
| Molweight | 198.052 |
| MonoisotopicMass | 196.979903 |
| CLogP | 2.8805 |
| CLogS | -2.557 |
| H Acceptors | 1 |
| TotalSurfaceArea | 150.52 |
| Relative PSA | 0.090088 |
| PolarSurfaceArea | 23.79 |
| Druglikeness | -5.0134 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Symmetricatoms | 2 |
| StereoCon |
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