(E)-3-(4-prop-2-ynoxyphenyl)prop-2-enenitrile
Formula:C12H9NO
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-prop-2-ynoxyphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(4-prop-2-ynoxyphenyl)prop-2-enenitrile |
| MolecularFormula | C12H9NO |
| Smiles | C#CCOc1ccc(/C=C/C#N)cc1 |
| InChI | InChI=1S/C12H9NO/c1-2-10-14-12-7-5-11(6-8-12)4-3-9-13/h1,3-8H,10H2 |
| InChIK | XBUBXYCBWQWTPV-UHFFFAOYSA-N |
| TotalMolweight | 183.209 |
| Molweight | 183.209 |
| MonoisotopicMass | 183.068414 |
| CLogP | 1.953 |
| CLogS | -3.314 |
| H Acceptors | 2 |
| TotalSurfaceArea | 169.04 |
| Relative PSA | 0.13938 |
| PolarSurfaceArea | 33.02 |
| Druglikeness | -5.8135 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.85714 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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