(5E)-5-[(4-hydroxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
Formula:C17H11N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-5-[(4-hydroxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is a drug-like molecule.
| MolName | (5E)-5-[(4-hydroxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C17H11N3O6 |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C(/C(N1)=O)=C/c(cc2)ccc2O)=O)C1=O)=O |
| InChI | InChI=1S/C17H11N3O6/c21-13-7-1-10(2-8-13)9-14-15(22)18-17(24)19(16(14)23)11-3-5-12(6-4-11)20(25)26/h1-9,21H,(H,18,22,24) |
| InChIK | DLYFSGGFGCYNOI-UHFFFAOYSA-N |
| TotalMolweight | 353.289 |
| Molweight | 353.289 |
| MonoisotopicMass | 353.064787 |
| CLogP | 0.8881 |
| CLogS | -4.051 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 249.26 |
| Relative PSA | 0.39176 |
| PolarSurfaceArea | 132.53 |
| Druglikeness | -0.32365 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[(4-hydroxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione | 2 - (5E)-5-[(4-hydroxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
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