(E)-2-benzoyl-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
Formula:C20H18N2O2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-benzoyl-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile |
| MolecularFormula | C20H18N2O2 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cc1)ccc1N1CCOCC1 |
| InChI | InChI=1S/C20H18N2O2/c21-15-18(20(23)17-4-2-1-3-5-17)14-16-6-8-19(9-7-16)22-10-12-24-13-11-22/h1-9,14H,10-13H2 |
| InChIK | WKPCXTXAMHGAFK-UHFFFAOYSA-N |
| TotalMolweight | 318.375 |
| Molweight | 318.375 |
| MonoisotopicMass | 318.136828 |
| CLogP | 2.8248 |
| CLogS | -4.215 |
| H Acceptors | 4 |
| TotalSurfaceArea | 259.03 |
| Relative PSA | 0.155 |
| PolarSurfaceArea | 53.33 |
| Druglikeness | -2.0289 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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