5-nitro-1,3-benzoxazole
Formula:C7H4N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-1,3-benzoxazole is a drug-like molecule.
| MolName | 5-nitro-1,3-benzoxazole |
| MolecularFormula | C7H4N2O3 |
| Smiles | [O-][N+](c(cc1)cc2c1ocn2)=O |
| InChI | InChI=1S/C7H4N2O3/c10-9(11)5-1-2-7-6(3-5)8-4-12-7/h1-4H |
| InChIK | MNEOLRFGVQZMLA-UHFFFAOYSA-N |
| TotalMolweight | 164.12 |
| Molweight | 164.12 |
| MonoisotopicMass | 164.022193 |
| CLogP | 0.7498 |
| CLogS | -2.921 |
| H Acceptors | 5 |
| TotalSurfaceArea | 119.98 |
| Relative PSA | 0.46258 |
| PolarSurfaceArea | 71.85 |
| Druglikeness | -6.4842 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-nitro-1,3-benzoxazole | 2 - 5-nitro-1,3-benzoxazole
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