Molecule ID: mol22647
SMILES: CCC(CCC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChI: InChI=1S/C13H15NO6/c1-2-13(12(17)18,8-7-11(15)16)9-3-5-10(6-4-9)14(19)20/h3-6H,2,7-8H2,1H3,(H,15,16)(H,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.30 | AttenGpKa training set | 0 » -1 |
| 5.92 | AttenGpKa training set | -1 » -2 |