2-[(E)-2-(4-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole
Formula:C21H14N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(4-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole is a drug-like molecule.
| MolName | 2-[(E)-2-(4-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole |
| MolecularFormula | C21H14N2O3 |
| Smiles | [O-][N+](c1ccc(/C=C/c2nc(cc(cc3)-c4ccccc4)c3o2)cc1)=O |
| InChI | InChI=1S/C21H14N2O3/c24-23(25)18-10-6-15(7-11-18)8-13-21-22-19-14-17(9-12-20(19)26-21)16-4-2-1-3-5-16/h1-14H |
| InChIK | BXGMQVURXLKZNX-UHFFFAOYSA-N |
| TotalMolweight | 342.353 |
| Molweight | 342.353 |
| MonoisotopicMass | 342.100443 |
| CLogP | 4.5055 |
| CLogS | -6.427 |
| H Acceptors | 5 |
| TotalSurfaceArea | 266 |
| Relative PSA | 0.20865 |
| PolarSurfaceArea | 71.85 |
| Druglikeness | -5.6575 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(4-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole | 2 - 2-[(E)-2-(4-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole
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