Molecule ID: mol744
SMILES: O=C(O)Cc1ccc(O)c(O)c1
InChI: InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.20 | QSARToolbox | 0 » -1 |
| 4.20 | QSARToolbox | 0 » -1 |
| 4.22 | AttenGpKa training set | 0 » -1 |
| 4.25 | IUPAC digitized pKa | 0 » -1 |
| 4.25 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.25 | OCHEM | 0 » -1 |
| 4.25 | OCHEM | 0 » -1 |
| 4.25 | Hunt | 0 » -1 |
| 4.25 | OCHEM | 0 » -1 |
| 4.25 | OCHEM | 0 » -1 |
| 4.25 | OCHEM | 0 » -1 |
| 4.25 | OCHEM | 0 » -1 |
| 4.25 | QSARToolbox | 0 » -1 |
| 9.44 | QSARToolbox | -1 » -2 |
| 9.44 | IUPAC digitized pKa | -1 » -2 |
| 9.49 | QSARToolbox | -1 » -2 |
| 9.58 | AttenGpKa training set | -1 » -2 |
| 12.00 | IUPAC digitized pKa | -2 » -3 |
| 12.00 | QSARToolbox | -2 » -3 |
| 12.15 | AttenGpKa training set | -2 » -3 |