2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
Formula:C17H13NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]acetonitrile is a drug-like molecule.
| MolName | 2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]acetonitrile |
| MolecularFormula | C17H13NO2 |
| Smiles | N#CCOc(cc1)ccc1C(/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C17H13NO2/c18-12-13-20-16-9-7-15(8-10-16)17(19)11-6-14-4-2-1-3-5-14/h1-11H,13H2 |
| InChIK | GTVKTGANOBVQTA-UHFFFAOYSA-N |
| TotalMolweight | 263.295 |
| Molweight | 263.295 |
| MonoisotopicMass | 263.094629 |
| CLogP | 2.8857 |
| CLogS | -4.306 |
| H Acceptors | 3 |
| TotalSurfaceArea | 222.74 |
| Relative PSA | 0.16432 |
| PolarSurfaceArea | 50.09 |
| Druglikeness | -4.2337 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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