Molecule ID: mol25190
SMILES: CCOc1cc[n+]([O-])c(C(=O)O)c1
InChI: InChI=1S/C8H9NO4/c1-2-13-6-3-4-9(12)7(5-6)8(10)11/h3-5H,2H2,1H3,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.98 | QSARToolbox | 0 » -1 |
| 4.15 | AttenGpKa training set | 0 » -1 |