(E)-2-(cyclopropanecarbonyl)-3-phenylprop-2-enenitrile
Formula:C13H11NO
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(cyclopropanecarbonyl)-3-phenylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(cyclopropanecarbonyl)-3-phenylprop-2-enenitrile |
| MolecularFormula | C13H11NO |
| Smiles | N#C/C(/C(C1CC1)=O)=C\c1ccccc1 |
| InChI | InChI=1S/C13H11NO/c14-9-12(13(15)11-6-7-11)8-10-4-2-1-3-5-10/h1-5,8,11H,6-7H2 |
| InChIK | FRCBMVSPGFJJAT-UHFFFAOYSA-N |
| TotalMolweight | 197.236 |
| Molweight | 197.236 |
| MonoisotopicMass | 197.084064 |
| CLogP | 2.3217 |
| CLogS | -3.234 |
| H Acceptors | 2 |
| TotalSurfaceArea | 163.95 |
| Relative PSA | 0.16224 |
| PolarSurfaceArea | 40.86 |
| Druglikeness | -2.8594 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| StereoCon |
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