Molecule ID: mol10441
SMILES: O=C(O)C1=C(C(=O)O)CCCC1
InChI: InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.01 | QSARToolbox | 0 » -1 |
| 3.01 | QSARToolbox | 0 » -1 |
| 3.16 | AttenGpKa training set | 0 » -1 |
| 3.30 | IUPAC digitized pKa | 0 » -1 |
| 3.75 | IUPAC digitized pKa | -1 » -2 |
| 4.05 | OCHEM | -1 » -2 |
| 5.08 | IUPAC digitized pKa | -1 » -2 |
| 5.34 | QSARToolbox | -1 » -2 |
| 5.77 | AttenGpKa training set | -1 » -2 |
| 5.90 | OCHEM | -1 » -2 |
| 6.20 | IUPAC digitized pKa | -1 » -2 |