Molecule ID: mol18978
SMILES: COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
InChI: InChI=1S/C8H13NO5/c1-14-2-3-4(5(3)7(10)11)6(9)8(12)13/h3-6H,2,9H2,1H3,(H,10,11)(H,12,13)/t3-,4+,5+,6+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.10 | Baltruschat ChEMBL | 1 » 0 |
| 2.30 | Baltruschat ChEMBL | 1 » 0 |
| 3.80 | Baltruschat ChEMBL | 0 » -1 |
| 4.20 | Baltruschat ChEMBL | 0 » -1 |
| 9.30 | Baltruschat ChEMBL | -1 » -2 |
| 10.20 | Baltruschat ChEMBL | -1 » -2 |