(E)-2-(1,3-benzoxazol-2-yl)-3-(3-hydroxyanilino)prop-2-enenitrile
Formula:C16H11N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-hydroxyanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzoxazol-2-yl)-3-(3-hydroxyanilino)prop-2-enenitrile |
| MolecularFormula | C16H11N3O2 |
| Smiles | N#C/C(/c1nc(cccc2)c2o1)=C\Nc1cc(O)ccc1 |
| InChI | InChI=1S/C16H11N3O2/c17-9-11(10-18-12-4-3-5-13(20)8-12)16-19-14-6-1-2-7-15(14)21-16/h1-8,10,18,20H |
| InChIK | ZOZANDSRXBQANV-UHFFFAOYSA-N |
| TotalMolweight | 277.282 |
| Molweight | 277.282 |
| MonoisotopicMass | 277.085127 |
| CLogP | 2.0589 |
| CLogS | -3.408 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 220.3 |
| Relative PSA | 0.28688 |
| PolarSurfaceArea | 82.08 |
| Druglikeness | -4.3539 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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