4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]aniline
Formula:C15H12N2O
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]aniline is a drug-like molecule.
| MolName | 4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]aniline |
| MolecularFormula | C15H12N2O |
| Smiles | Nc1ccc(/C=C/c2nc(cccc3)c3o2)cc1 |
| InChI | InChI=1S/C15H12N2O/c16-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-10H,16H2 |
| InChIK | PYZMFWTYTXKKNP-UHFFFAOYSA-N |
| TotalMolweight | 236.273 |
| Molweight | 236.273 |
| MonoisotopicMass | 236.094963 |
| CLogP | 3.0906 |
| CLogS | -3.957 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 191.09 |
| Relative PSA | 0.21116 |
| PolarSurfaceArea | 52.05 |
| Druglikeness | -0.55036 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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