(E)-2-(bromomethyl)-3-phenylprop-2-enenitrile
Formula:C10H8NBr
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(E)-2-(bromomethyl)-3-phenylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(bromomethyl)-3-phenylprop-2-enenitrile |
| MolecularFormula | C10H8NBr |
| Smiles | N#C/C(/CBr)=C\c1ccccc1 |
| InChI | InChI=1S/C10H8BrN/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H,7H2 |
| InChIK | JHLJCQSWEWQISP-UHFFFAOYSA-N |
| TotalMolweight | 222.085 |
| Molweight | 222.085 |
| MonoisotopicMass | 220.98401 |
| CLogP | 2.9625 |
| CLogS | -3.339 |
| H Acceptors | 1 |
| TotalSurfaceArea | 152.07 |
| Relative PSA | 0.089169 |
| PolarSurfaceArea | 23.79 |
| Druglikeness | -10.72 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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