Molecule ID: mol11575
SMILES: CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChI: InChI=1S/C11H11NO6/c1-11(10(15)16,6-9(13)14)7-2-4-8(5-3-7)12(17)18/h2-5H,6H2,1H3,(H,13,14)(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.28 | IUPAC digitized pKa | 0 » -1 |
| 3.28 | AttenGpKa training set | 0 » -1 |
| 5.91 | IUPAC digitized pKa | -1 » -2 |
| 5.91 | AttenGpKa training set | -1 » -2 |