(E)-3-(3-bromo-4-prop-2-ynoxyphenyl)prop-2-enenitrile
Formula:C12H8NOBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-bromo-4-prop-2-ynoxyphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(3-bromo-4-prop-2-ynoxyphenyl)prop-2-enenitrile |
| MolecularFormula | C12H8NOBr |
| Smiles | C#CCOc(ccc(/C=C/C#N)c1)c1Br |
| InChI | InChI=1S/C12H8BrNO/c1-2-8-15-12-6-5-10(4-3-7-14)9-11(12)13/h1,3-6,9H,8H2 |
| InChIK | UJQSRLFBZUYHFD-UHFFFAOYSA-N |
| TotalMolweight | 262.106 |
| Molweight | 262.106 |
| MonoisotopicMass | 260.978925 |
| CLogP | 2.6782 |
| CLogS | -4.148 |
| H Acceptors | 2 |
| TotalSurfaceArea | 187.67 |
| Relative PSA | 0.12554 |
| PolarSurfaceArea | 33.02 |
| Druglikeness | -7.6035 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.8 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| StereoCon |
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