Molecule ID: mol11722
SMILES: CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChI: InChI=1S/C12H13NO6/c1-12(11(16)17,7-10(14)15)6-8-2-4-9(5-3-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.01 | IUPAC digitized pKa | 0 » -1 |
| 4.01 | AttenGpKa training set | 0 » -1 |
| 6.13 | IUPAC digitized pKa | -1 » -2 |
| 6.13 | AttenGpKa training set | -1 » -2 |