Molecule ID: mol22612
SMILES: O=C(O)CN(CC(=O)O)c1ccccc1
InChI: InChI=1S/C10H11NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.40 | QSARToolbox | 0 » -1 |
| 2.43 | AttenGpKa training set | 0 » -1 |
| 2.51 | QSARToolbox | 0 » -1 |
| 2.70 | OCHEM | 0 » -1 |
| 4.98 | QSARToolbox | -1 » -2 |
| 5.00 | OCHEM | -1 » -2 |
| 5.00 | OCHEM | -1 » -2 |
| 5.04 | AttenGpKa training set | -1 » -2 |
| 5.11 | AttenGpKa training set | -1 » -2 |
| 5.17 | QSARToolbox | -1 » -2 |