Molecule ID: mol12037
SMILES: CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
InChI: InChI=1S/C15H17NO6/c1-10(17)16-14(12(18)7-8-13(19)20)15(21)22-9-11-5-3-2-4-6-11/h2-6,14H,7-9H2,1H3,(H,16,17)(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.35 | QSARToolbox | 0 » -1 |
| 4.35 | IUPAC digitized pKa | 0 » -1 |
| 8.90 | IUPAC digitized pKa | -1 » -2 |