4-bromo-2-nitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenolate
Formula:C13H8N4O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-bromo-2-nitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenolate is a drug-like molecule.
| MolName | 4-bromo-2-nitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenolate |
| MolecularFormula | C13H8N4O4Br |
| Smiles | [O-]c(c(/C=N\NC(c1cnccc1)=O)cc(Br)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C13H9BrN4O4/c14-10-4-9(12(19)11(5-10)18(21)22)7-16-17-13(20)8-2-1-3-15-6-8/h1-7,19H,(H,17,20)/p-1 |
| InChIK | AGYDSVUVXIUKNQ-UHFFFAOYSA-M |
| TotalMolweight | 364.135 |
| Molweight | 364.135 |
| MonoisotopicMass | 362.972892 |
| CLogP | 0.0806 |
| CLogS | -3.924 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 235.58 |
| Relative PSA | 0.38917 |
| PolarSurfaceArea | 123.23 |
| Druglikeness | -2.5702 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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