(2Z)-2-[(4Z)-3-bromo-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile
Formula:C14H8N2OBrCl
Mutagenic:low
Tumorigenic:low
Reproductive Effective:low
(2Z)-2-[(4Z)-3-bromo-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile is a drug-like molecule.
| MolName | (2Z)-2-[(4Z)-3-bromo-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile |
| MolecularFormula | C14H8N2OBrCl |
| Smiles | N#C/C(/c(cc1)ccc1Cl)=C(/C=C/C1=N/O)\C=C1Br |
| InChI | InChI=1S/C14H8BrClN2O/c15-13-7-10(3-6-14(13)18-19)12(8-17)9-1-4-11(16)5-2-9/h1-7,19H |
| InChIK | AZBOOVSQUCXHIJ-UHFFFAOYSA-N |
| TotalMolweight | 335.588 |
| Molweight | 335.588 |
| MonoisotopicMass | 333.950851 |
| CLogP | 3.7837 |
| CLogS | -4.561 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 218.97 |
| Relative PSA | 0.17432 |
| PolarSurfaceArea | 56.38 |
| Druglikeness | -10.292 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63158 |
| 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)-3-bromo-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile | 2 - (2Z)-2-[(4Z)-3-bromo-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile
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