(2E)-2-[(4Z)-3-bromo-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile
Formula:C14H9N2OBr
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
(2E)-2-[(4Z)-3-bromo-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile is a drug-like molecule.
| MolName | (2E)-2-[(4Z)-3-bromo-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile |
| MolecularFormula | C14H9N2OBr |
| Smiles | N#C/C(/c1ccccc1)=C(\C=C/C1=N/O)/C=C1Br |
| InChI | InChI=1S/C14H9BrN2O/c15-13-8-11(6-7-14(13)17-18)12(9-16)10-4-2-1-3-5-10/h1-8,18H |
| InChIK | TYXFBKRRSUTTPT-UHFFFAOYSA-N |
| TotalMolweight | 301.142 |
| Molweight | 301.142 |
| MonoisotopicMass | 299.989824 |
| CLogP | 3.1777 |
| CLogS | -3.825 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 203.55 |
| Relative PSA | 0.18752 |
| PolarSurfaceArea | 56.38 |
| Druglikeness | -10.413 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| 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 - (2E)-2-[(4Z)-3-bromo-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile | 2 - (2E)-2-[(4Z)-3-bromo-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile
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