(E)-2-(1,3-benzoxazol-2-yl)-3-(3-chlorophenyl)prop-2-enenitrile
Formula:C16H9N2OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-chlorophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzoxazol-2-yl)-3-(3-chlorophenyl)prop-2-enenitrile |
| MolecularFormula | C16H9N2OCl |
| Smiles | N#C/C(/c1nc(cccc2)c2o1)=C\c1cccc(Cl)c1 |
| InChI | InChI=1S/C16H9ClN2O/c17-13-5-3-4-11(9-13)8-12(10-18)16-19-14-6-1-2-7-15(14)20-16/h1-9H |
| InChIK | CFNRMYTUHOFQBO-UHFFFAOYSA-N |
| TotalMolweight | 280.713 |
| Molweight | 280.713 |
| MonoisotopicMass | 280.04034 |
| CLogP | 3.8399 |
| CLogS | -4.494 |
| H Acceptors | 3 |
| TotalSurfaceArea | 217.91 |
| Relative PSA | 0.17732 |
| PolarSurfaceArea | 49.82 |
| Druglikeness | -4.2183 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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