(E)-3-(5-bromo-2-phenylmethoxyphenyl)prop-2-enenitrile
Formula:C16H12NOBr
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-bromo-2-phenylmethoxyphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(5-bromo-2-phenylmethoxyphenyl)prop-2-enenitrile |
| MolecularFormula | C16H12NOBr |
| Smiles | N#C/C=C/c(cc(cc1)Br)c1OCc1ccccc1 |
| InChI | InChI=1S/C16H12BrNO/c17-15-8-9-16(14(11-15)7-4-10-18)19-12-13-5-2-1-3-6-13/h1-9,11H,12H2 |
| InChIK | HIXQSQFIOVZBPZ-UHFFFAOYSA-N |
| TotalMolweight | 314.181 |
| Molweight | 314.181 |
| MonoisotopicMass | 313.010225 |
| CLogP | 4.0691 |
| CLogS | -4.847 |
| H Acceptors | 2 |
| TotalSurfaceArea | 223.62 |
| Relative PSA | 0.10536 |
| PolarSurfaceArea | 33.02 |
| Druglikeness | -7.7378 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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