Molecule ID: mol11603
SMILES: COc1ccccc1N(CC(=O)O)CC(=O)O
InChI: InChI=1S/C11H13NO5/c1-17-9-5-3-2-4-8(9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.69 | IUPAC digitized pKa | 1 » 0 |
| 2.69 | IUPAC digitized pKa | 1 » 0 |
| 2.85 | AttenGpKa training set | 0 » -1 |
| 5.54 | AttenGpKa training set | 0 » -1 |
| 5.58 | IUPAC digitized pKa | 0 » -1 |
| 5.58 | IUPAC digitized pKa | 0 » -1 |