(E)-2-(1,3-benzoxazol-2-yl)-3-(2,4-dichloroanilino)prop-2-enenitrile
Formula:C16H9N3OCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzoxazol-2-yl)-3-(2,4-dichloroanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzoxazol-2-yl)-3-(2,4-dichloroanilino)prop-2-enenitrile |
| MolecularFormula | C16H9N3OCl2 |
| Smiles | N#C/C(/c1nc(cccc2)c2o1)=C\Nc(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C16H9Cl2N3O/c17-11-5-6-13(12(18)7-11)20-9-10(8-19)16-21-14-3-1-2-4-15(14)22-16/h1-7,9,20H |
| InChIK | QFPBASKGBGVUIH-UHFFFAOYSA-N |
| TotalMolweight | 330.173 |
| Molweight | 330.173 |
| MonoisotopicMass | 329.012266 |
| CLogP | 3.6166 |
| CLogS | -5.176 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 244.79 |
| Relative PSA | 0.20467 |
| PolarSurfaceArea | 61.85 |
| Druglikeness | -4.2974 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-(1,3-benzoxazol-2-yl)-3-(2,4-dichloroanilino)prop-2-enenitrile | 2 - (E)-2-(1,3-benzoxazol-2-yl)-3-(2,4-dichloroanilino)prop-2-enenitrile
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