4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]benzonitrile
Formula:C22H14N2O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]benzonitrile is not a drug-like molecule.
| MolName | 4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]benzonitrile |
| MolecularFormula | C22H14N2O |
| Smiles | N#Cc1ccc(/C=C/c2nc(cc(cc3)-c4ccccc4)c3o2)cc1 |
| InChI | InChI=1S/C22H14N2O/c23-15-17-8-6-16(7-9-17)10-13-22-24-20-14-19(11-12-21(20)25-22)18-4-2-1-3-5-18/h1-14H |
| InChIK | KAOAGKZZFKVMAD-UHFFFAOYSA-N |
| TotalMolweight | 322.366 |
| Molweight | 322.366 |
| MonoisotopicMass | 322.110613 |
| CLogP | 5.2627 |
| CLogS | -6.74 |
| H Acceptors | 3 |
| TotalSurfaceArea | 264.04 |
| Relative PSA | 0.14634 |
| PolarSurfaceArea | 49.82 |
| Druglikeness | -4.844 |
| 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 | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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