Molecule ID: mol112
SMILES: NC(CC(=O)O)C(=O)O
InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.91 | QSARToolbox | 1 » 0 |
| 1.91 | QSARToolbox | 1 » 0 |
| 1.95 | QSARToolbox | 1 » 0 |
| 1.99 | QSARToolbox | 1 » 0 |
| 1.99 | QSARToolbox | 1 » 0 |
| 1.99 | QSARToolbox | 1 » 0 |
| 1.99 | QSARToolbox | 1 » 0 |
| 2.01 | OCHEM | 1 » 0 |
| 2.09 | QSARToolbox | 1 » 0 |
| 2.09 | QSARToolbox | 1 » 0 |
| 3.71 | QSARToolbox | 0 » -1 |
| 3.80 | OCHEM | 0 » -1 |
| 3.87 | QSARToolbox | 0 » -1 |
| 3.87 | QSARToolbox | 0 » -1 |
| 3.90 | OCHEM | 0 » -1 |
| 3.90 | OCHEM | 0 » -1 |
| 3.90 | QSARToolbox | 0 » -1 |
| 3.90 | QSARToolbox | 0 » -1 |
| 3.90 | QSARToolbox | 0 » -1 |
| 9.50 | OCHEM | -1 » -2 |
| 9.51 | QSARToolbox | -1 » -2 |
| 9.51 | QSARToolbox | -1 » -2 |
| 9.54 | Datawarrior | -1 » -2 |
| 9.54 | OCHEM | -1 » -2 |
| 9.67 | Settimo | -1 » -2 |
| 9.67 | AttenGpKa training set | -1 » -2 |
| 10.00 | OCHEM | -1 » -2 |
| 10.00 | QSARToolbox | -1 » -2 |
| 10.00 | QSARToolbox | -1 » -2 |