(E)-2-benzoyl-3-[(1S)-cyclohex-3-en-1-yl]prop-2-enenitrile
Formula:C16H15NO
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-benzoyl-3-[(1S)-cyclohex-3-en-1-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[(1S)-cyclohex-3-en-1-yl]prop-2-enenitrile |
| MolecularFormula | C16H15NO |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\[C@@H]1CC=CCC1 |
| InChI | InChI=1S/C16H15NO/c17-12-15(11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1-3,5-6,9-11,13H,4,7-8H2/t13-/m1/s1 |
| InChIK | CTZTVBUDMADVNN-CYBMUJFWSA-N |
| TotalMolweight | 237.301 |
| Molweight | 237.301 |
| MonoisotopicMass | 237.115364 |
| CLogP | 3.1081 |
| CLogS | -3.982 |
| H Acceptors | 2 |
| TotalSurfaceArea | 204.21 |
| Relative PSA | 0.13026 |
| PolarSurfaceArea | 40.86 |
| Druglikeness | -8.849 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
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