5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
Formula:C11H7N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is a drug-like molecule.
| MolName | 5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C11H7N3O6 |
| Smiles | [O-][N+](c(cc1)cc(C=C(C(NC(N2)=O)=O)C2=O)c1O)=O |
| InChI | InChI=1S/C11H7N3O6/c15-8-2-1-6(14(19)20)3-5(8)4-7-9(16)12-11(18)13-10(7)17/h1-4,15H,(H2,12,13,16,17,18) |
| InChIK | RWQZDFKRLTZNJO-UHFFFAOYSA-N |
| TotalMolweight | 277.192 |
| Molweight | 277.192 |
| MonoisotopicMass | 277.033487 |
| CLogP | -0.86 |
| CLogS | -2.568 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 190.66 |
| Relative PSA | 0.55366 |
| PolarSurfaceArea | 141.32 |
| Druglikeness | -1.2077 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione | 2 - 5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
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