(E)-2-(cyclopropanecarbonyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
Formula:C13H11NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-2-(cyclopropanecarbonyl)-3-(4-hydroxyphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(cyclopropanecarbonyl)-3-(4-hydroxyphenyl)prop-2-enenitrile |
| MolecularFormula | C13H11NO2 |
| Smiles | N#C/C(/C(C1CC1)=O)=C\c(cc1)ccc1O |
| InChI | InChI=1S/C13H11NO2/c14-8-11(13(16)10-3-4-10)7-9-1-5-12(15)6-2-9/h1-2,5-7,10,15H,3-4H2 |
| InChIK | YWRDEEDYHOIHLV-UHFFFAOYSA-N |
| TotalMolweight | 213.235 |
| Molweight | 213.235 |
| MonoisotopicMass | 213.078979 |
| CLogP | 1.976 |
| CLogS | -2.938 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 170.3 |
| Relative PSA | 0.23312 |
| PolarSurfaceArea | 61.09 |
| Druglikeness | -2.8341 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| StereoCon |
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