(Z)-3-(4-bromophenyl)-3-chloroprop-2-enenitrile
Formula:C9H5NBrCl
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
(Z)-3-(4-bromophenyl)-3-chloroprop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-3-(4-bromophenyl)-3-chloroprop-2-enenitrile |
| MolecularFormula | C9H5NBrCl |
| Smiles | N#C/C=C(/c(cc1)ccc1Br)\Cl |
| InChI | InChI=1S/C9H5BrClN/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-5H |
| InChIK | LDXSSEKZKTYYOQ-UHFFFAOYSA-N |
| TotalMolweight | 242.503 |
| Molweight | 242.503 |
| MonoisotopicMass | 240.929387 |
| CLogP | 2.9997 |
| CLogS | -2.655 |
| H Acceptors | 1 |
| TotalSurfaceArea | 153.73 |
| Relative PSA | 0.088207 |
| PolarSurfaceArea | 23.79 |
| Druglikeness | -6.8034 |
| 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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