4-[(E)-2-naphthalen-1-ylethenyl]-2-oxochromene-3-carbonitrile
Formula:C22H13NO2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
4-[(E)-2-naphthalen-1-ylethenyl]-2-oxochromene-3-carbonitrile is a drug-like molecule.
| MolName | 4-[(E)-2-naphthalen-1-ylethenyl]-2-oxochromene-3-carbonitrile |
| MolecularFormula | C22H13NO2 |
| Smiles | N#CC1=C(/C=C/c2cccc3ccccc23)c(cccc2)c2OC1=O |
| InChI | InChI=1S/C22H13NO2/c23-14-20-18(19-10-3-4-11-21(19)25-22(20)24)13-12-16-8-5-7-15-6-1-2-9-17(15)16/h1-13H |
| InChIK | RYDOWMBBHNBWAF-UHFFFAOYSA-N |
| TotalMolweight | 323.35 |
| Molweight | 323.35 |
| MonoisotopicMass | 323.094629 |
| CLogP | 4.2288 |
| CLogS | -5.517 |
| H Acceptors | 3 |
| TotalSurfaceArea | 253 |
| Relative PSA | 0.14466 |
| PolarSurfaceArea | 50.09 |
| Druglikeness | -4.3594 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| StereoCon |
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