7-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one
Formula:C16H9N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
7-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one is a drug-like molecule.
| MolName | 7-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one |
| MolecularFormula | C16H9N3O6 |
| Smiles | [O-][N+](c1ccc(/C=C/C(O2)=Nc(cc(cc3)[N+]([O-])=O)c3C2=O)cc1)=O |
| InChI | InChI=1S/C16H9N3O6/c20-16-13-7-6-12(19(23)24)9-14(13)17-15(25-16)8-3-10-1-4-11(5-2-10)18(21)22/h1-9H |
| InChIK | XQAMDBDJJGQRDC-UHFFFAOYSA-N |
| TotalMolweight | 339.262 |
| Molweight | 339.262 |
| MonoisotopicMass | 339.049137 |
| CLogP | 0.8623 |
| CLogS | -4.631 |
| H Acceptors | 9 |
| TotalSurfaceArea | 244.08 |
| Relative PSA | 0.39081 |
| PolarSurfaceArea | 130.3 |
| Druglikeness | -5.5143 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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