Molecule ID: mol5352
SMILES: N[C@H](C(=O)O)C(O)CC(=O)O
InChI: InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.09 | AttenGpKa training set | 1 » 0 |
| 2.27 | IUPAC digitized pKa | 1 » 0 |
| 4.18 | AttenGpKa training set | 0 » -1 |
| 4.29 | IUPAC digitized pKa | 0 » -1 |
| 9.20 | AttenGpKa training set | -1 » -2 |
| 9.66 | IUPAC digitized pKa | -1 » -2 |