Molecule ID: mol11878
SMILES: CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O
InChI: InChI=1S/C13H15NO6/c1-13(12(19)20,9-5-3-2-4-6-9)14(7-10(15)16)8-11(17)18/h2-6H,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.46 | IUPAC digitized pKa | 1 » 0 |
| 1.46 | QSARToolbox | 1 » 0 |
| 2.66 | IUPAC digitized pKa | 0 » -1 |
| 11.07 | IUPAC digitized pKa | -2 » -3 |