(E)-2-(1,3-benzoxazol-2-yl)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile
Formula:C16H8N2OClF
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1,3-benzoxazol-2-yl)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzoxazol-2-yl)-3-(2-chloro-6-fluorophenyl)prop-2-enenitrile |
| MolecularFormula | C16H8N2OClF |
| Smiles | N#C/C(/c1nc(cccc2)c2o1)=C\c(c(F)ccc1)c1Cl |
| InChI | InChI=1S/C16H8ClFN2O/c17-12-4-3-5-13(18)11(12)8-10(9-19)16-20-14-6-1-2-7-15(14)21-16/h1-8H |
| InChIK | LWDOOUPYNQIGMR-UHFFFAOYSA-N |
| TotalMolweight | 298.704 |
| Molweight | 298.704 |
| MonoisotopicMass | 298.030918 |
| CLogP | 3.9407 |
| CLogS | -4.808 |
| H Acceptors | 3 |
| TotalSurfaceArea | 224.26 |
| Relative PSA | 0.1723 |
| PolarSurfaceArea | 49.82 |
| Druglikeness | -5.5583 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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