Molecule ID: mol10167
SMILES: COc1cc[n+]([O-])c(C(=O)O)c1
InChI: InChI=1S/C7H7NO4/c1-12-5-2-3-8(11)6(4-5)7(9)10/h2-4H,1H3,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.69 | AttenGpKa training set | 0 » -1 |
| 4.15 | QSARToolbox | 0 » -1 |
| 4.40 | IUPAC digitized pKa | 0 » -1 |