Molecule ID: mol447
SMILES: O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
InChI: InChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.20 | QSARToolbox | 0 » -1 |
| 4.20 | AttenGpKa training set | 0 » -1 |
| 4.52 | QSARToolbox | 0 » -1 |
| 4.52 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.52 | OCHEM | 0 » -1 |
| 4.52 | OCHEM | 0 » -1 |
| 4.52 | OCHEM | 0 » -1 |
| 4.52 | Hunt | 0 » -1 |
| 4.52 | OCHEM | 0 » -1 |
| 4.52 | OCHEM | 0 » -1 |