Molecule ID: mol11340
SMILES: O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChI: InChI=1S/C10H9NO6/c12-9(13)5-8(10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.51 | IUPAC digitized pKa | 0 » -1 |
| 3.51 | AttenGpKa training set | 0 » -1 |
| 5.08 | IUPAC digitized pKa | -1 » -2 |
| 5.08 | AttenGpKa training set | -1 » -2 |