Molecule ID: mol10240
SMILES: O=C(O)CCN(CC(=O)O)CC(=O)O
InChI: InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.90 | IUPAC digitized pKa | 1 » 0 |
| 2.06 | AttenGpKa training set | 0 » -1 |
| 2.24 | QSARToolbox | 0 » -1 |
| 3.60 | QSARToolbox | -1 » -2 |
| 3.69 | AttenGpKa training set | -1 » -2 |
| 3.71 | IUPAC digitized pKa | -1 » -2 |
| 9.61 | IUPAC digitized pKa | -2 » -3 |
| 9.66 | AttenGpKa training set | -2 » -3 |