4-[(E)-[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxocyclohexylidene]methyl]benzonitrile
Formula:C22H16N2O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxocyclohexylidene]methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxocyclohexylidene]methyl]benzonitrile |
| MolecularFormula | C22H16N2O |
| Smiles | N#Cc1ccc(/C=C(\CCC/C2=C\c(cc3)ccc3C#N)/C2=O)cc1 |
| InChI | InChI=1S/C22H16N2O/c23-14-18-8-4-16(5-9-18)12-20-2-1-3-21(22(20)25)13-17-6-10-19(15-24)11-7-17/h4-13H,1-3H2 |
| InChIK | FLEJFAFNXSGQKC-UHFFFAOYSA-N |
| TotalMolweight | 324.382 |
| Molweight | 324.382 |
| MonoisotopicMass | 324.126263 |
| CLogP | 4.5092 |
| CLogS | -6.136 |
| H Acceptors | 3 |
| TotalSurfaceArea | 271.39 |
| Relative PSA | 0.14798 |
| PolarSurfaceArea | 64.65 |
| Druglikeness | -6.2468 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 13 |
| StereoCon |
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