4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzonitrile
Formula:C20H18N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzonitrile |
| MolecularFormula | C20H18N2O2 |
| Smiles | N#Cc1ccc(/C=C/C(c(cc2)ccc2N2CCOCC2)=O)cc1 |
| InChI | InChI=1S/C20H18N2O2/c21-15-17-3-1-16(2-4-17)5-10-20(23)18-6-8-19(9-7-18)22-11-13-24-14-12-22/h1-10H,11-14H2 |
| InChIK | NSHHMHHBEFAHRZ-UHFFFAOYSA-N |
| TotalMolweight | 318.375 |
| Molweight | 318.375 |
| MonoisotopicMass | 318.136828 |
| CLogP | 2.8084 |
| CLogS | -4.716 |
| H Acceptors | 4 |
| TotalSurfaceArea | 260.82 |
| Relative PSA | 0.15394 |
| PolarSurfaceArea | 53.33 |
| Druglikeness | -2.1041 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70833 |
| 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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