Molecule ID: mol29403
SMILES: O=C(O)CN(CC(=O)O)CC(=O)O
InChI: InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.80 | QSARToolbox | -1 » -2 |
| 1.23 | QSARToolbox | -1 » -2 |
| 1.30 | OCHEM | -1 » -2 |
| 1.65 | QSARToolbox | -1 » -2 |
| 1.69 | QSARToolbox | -1 » -2 |
| 1.70 | OCHEM | -1 » -2 |
| 1.71 | QSARToolbox | -1 » -2 |
| 1.80 | QSARToolbox | 1 » 0 |
| 2.40 | OCHEM | 0 » -1 |
| 2.48 | QSARToolbox | 0 » -1 |
| 2.65 | QSARToolbox | 0 » -1 |
| 2.96 | QSARToolbox | 0 » -1 |
| 2.98 | QSARToolbox | 0 » -1 |
| 3.03 | QSARToolbox | 0 » -1 |
| 3.03 | AttenGpKa training set | 0 » -1 |
| 3.07 | QSARToolbox | 0 » -1 |
| 3.07 | AttenGpKa training set | 0 » -1 |
| 3.38 | QSARToolbox | 0 » -1 |
| 3.38 | QSARToolbox | 0 » -1 |
| 8.10 | QSARToolbox | -2 » -3 |
| 8.51 | QSARToolbox | -2 » -3 |
| 9.71 | QSARToolbox | -2 » -3 |
| 10.00 | AttenGpKa training set | -2 » -3 |
| 10.23 | QSARToolbox | -2 » -3 |
| 10.70 | QSARToolbox | -2 » -3 |