Molecule ID: mol22577
SMILES: O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
InChI: InChI=1S/C10H12O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h1-2,5-8H,3-4H2,(H,11,12)(H,13,14)/t5-,6+,7-,8+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.55 | QSARToolbox | -1 » -2 |
| 4.66 | QSARToolbox | -1 » -2 |
| 4.66 | AttenGpKa training set | -1 » -2 |
| 6.77 | QSARToolbox | -1 » -2 |
| 6.77 | AttenGpKa training set | -1 » -2 |