Molecule ID: mol11882
SMILES: COC(=O)C(C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1
InChI: InChI=1S/C13H15NO6/c1-13(8-11(15)16,12(17)20-2)7-9-3-5-10(6-4-9)14(18)19/h3-6H,7-8H2,1-2H3,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.45 | IUPAC digitized pKa | 0 » -1 |
| 4.45 | AttenGpKa training set | 0 » -1 |