(2Z)-2-[(4Z)-2,3-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile
Formula:C14H8N2OCl2
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
(2Z)-2-[(4Z)-2,3-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile is a drug-like molecule.
| MolName | (2Z)-2-[(4Z)-2,3-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile |
| MolecularFormula | C14H8N2OCl2 |
| Smiles | N#C/C(/c1ccccc1)=C(/C=C/C1=N/O)\C(Cl)=C1Cl |
| InChI | InChI=1S/C14H8Cl2N2O/c15-13-10(6-7-12(18-19)14(13)16)11(8-17)9-4-2-1-3-5-9/h1-7,19H |
| InChIK | KDHDVBPJWGLFSB-UHFFFAOYSA-N |
| TotalMolweight | 291.137 |
| Molweight | 291.137 |
| MonoisotopicMass | 290.001367 |
| CLogP | 3.466 |
| CLogS | -4.374 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 213.97 |
| Relative PSA | 0.17839 |
| PolarSurfaceArea | 56.38 |
| Druglikeness | -5.1589 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride; 1,2-dihalo-alkene |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - (2Z)-2-[(4Z)-2,3-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile | 2 - (2Z)-2-[(4Z)-2,3-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile
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