(E)-2-benzoyl-3-[2-(cyanomethoxy)phenyl]prop-2-enenitrile
Formula:C18H12N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-2-benzoyl-3-[2-(cyanomethoxy)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[2-(cyanomethoxy)phenyl]prop-2-enenitrile |
| MolecularFormula | C18H12N2O2 |
| Smiles | N#CCOc1c(/C=C(/C(c2ccccc2)=O)\C#N)cccc1 |
| InChI | InChI=1S/C18H12N2O2/c19-10-11-22-17-9-5-4-8-15(17)12-16(13-20)18(21)14-6-2-1-3-7-14/h1-9,12H,11H2 |
| InChIK | NVZDTKDGRAYJEE-UHFFFAOYSA-N |
| TotalMolweight | 288.305 |
| Molweight | 288.305 |
| MonoisotopicMass | 288.089878 |
| CLogP | 2.7377 |
| CLogS | -4.578 |
| H Acceptors | 4 |
| TotalSurfaceArea | 242.66 |
| Relative PSA | 0.20671 |
| PolarSurfaceArea | 73.88 |
| Druglikeness | -4.0251 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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