4-[(Z)-[3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoylhydrazinylidene]methyl]-2-nitrophenolate
Formula:C13H11N6O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoylhydrazinylidene]methyl]-2-nitrophenolate is not a drug-like molecule.
| MolName | 4-[(Z)-[3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoylhydrazinylidene]methyl]-2-nitrophenolate |
| MolecularFormula | C13H11N6O6 |
| Smiles | [O-]c(ccc(/C=N\NC(CCC(C(N1)=O)=NNC1=O)=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C13H12N6O6/c20-10-3-1-7(5-9(10)19(24)25)6-14-17-11(21)4-2-8-12(22)15-13(23)18-16-8/h1,3,5-6,20H,2,4H2,(H,17,21)(H2,15,18,22,23)/p-1 |
| InChIK | AUAALRJZLXMLTF-UHFFFAOYSA-M |
| TotalMolweight | 347.266 |
| Molweight | 347.266 |
| MonoisotopicMass | 347.074009 |
| CLogP | -1.9173 |
| CLogS | -3.795 |
| H Acceptors | 12 |
| H Donors | 3 |
| TotalSurfaceArea | 253.84 |
| Relative PSA | 0.55633 |
| PolarSurfaceArea | 180.9 |
| Druglikeness | 0.86712 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-[3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoylhydrazinylidene]methyl]-2-nitrophenolate | 2 - 4-[(Z)-[3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoylhydrazinylidene]methyl]-2-nitrophenolate
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