(E)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile
Formula:C15H9N3O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile |
| MolecularFormula | C15H9N3O |
| Smiles | N#C/C(/c1nc(cccc2)c2o1)=C\c1ccncc1 |
| InChI | InChI=1S/C15H9N3O/c16-10-12(9-11-5-7-17-8-6-11)15-18-13-3-1-2-4-14(13)19-15/h1-9H |
| InChIK | PETCYNWSANCIPY-UHFFFAOYSA-N |
| TotalMolweight | 247.256 |
| Molweight | 247.256 |
| MonoisotopicMass | 247.074562 |
| CLogP | 2.233 |
| CLogS | -2.963 |
| H Acceptors | 4 |
| TotalSurfaceArea | 201.25 |
| Relative PSA | 0.24651 |
| PolarSurfaceArea | 62.71 |
| Druglikeness | -4.3209 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - (E)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile | 2 - (E)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile
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