Molecule ID: mol25197
SMILES: CCCOc1cc[n+]([O-])c(C(=O)O)c1
InChI: InChI=1S/C9H11NO4/c1-2-5-14-7-3-4-10(13)8(6-7)9(11)12/h3-4,6H,2,5H2,1H3,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.95 | QSARToolbox | 0 » -1 |
| 3.97 | AttenGpKa training set | 0 » -1 |