Molecule ID: mol888
SMILES: O=C(O)c1cc(O)c(O)c(O)c1
InChI: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.13 | IUPAC digitized pKa | 0 » -1 |
| 3.13 | QSARToolbox | 0 » -1 |
| 3.70 | QSARToolbox | 0 » -1 |
| 4.16 | QSARToolbox | 0 » -1 |
| 4.16 | QSARToolbox | 0 » -1 |
| 4.19 | OCHEM | 0 » -1 |
| 4.19 | OCHEM | 0 » -1 |
| 4.21 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.21 | OCHEM | 0 » -1 |
| 4.21 | OCHEM | 0 » -1 |
| 4.21 | OCHEM | 0 » -1 |
| 4.21 | OCHEM | 0 » -1 |
| 4.21 | Hunt | 0 » -1 |
| 4.21 | OCHEM | 0 » -1 |
| 4.21 | OCHEM | 0 » -1 |
| 4.21 | OCHEM | 0 » -1 |
| 4.21 | OCHEM | 0 » -1 |
| 4.27 | IUPAC digitized pKa | 0 » -1 |
| 4.27 | OCHEM | 0 » -1 |
| 4.32 | AttenGpKa training set | 0 » -1 |
| 4.33 | QSARToolbox | 0 » -1 |
| 4.46 | IUPAC digitized pKa | 0 » -1 |
| 4.49 | IUPAC digitized pKa | 0 » -1 |
| 4.53 | IUPAC digitized pKa | 0 » -1 |
| 4.56 | IUPAC digitized pKa | 0 » -1 |
| 4.64 | IUPAC digitized pKa | 0 » -1 |
| 4.77 | IUPAC digitized pKa | 0 » -1 |
| 8.50 | AttenGpKa training set | -1 » -2 |
| 8.55 | QSARToolbox | -1 » -2 |
| 8.68 | IUPAC digitized pKa | -1 » -2 |
| 8.68 | OCHEM | -1 » -2 |
| 8.68 | QSARToolbox | -1 » -2 |
| 8.78 | QSARToolbox | -1 » -2 |
| 8.78 | IUPAC digitized pKa | -1 » -2 |
| 8.84 | IUPAC digitized pKa | -1 » -2 |
| 8.84 | QSARToolbox | -1 » -2 |
| 8.85 | QSARToolbox | -1 » -2 |
| 11.18 | AttenGpKa training set | -3 » -4 |
| 11.40 | QSARToolbox | -3 » -4 |
| 12.40 | QSARToolbox | -3 » -4 |
| 12.40 | IUPAC digitized pKa | -3 » -4 |
| 12.70 | OCHEM | -3 » -4 |
| 12.70 | OCHEM | -3 » -4 |
| 12.80 | QSARToolbox | -3 » -4 |
| 13.10 | AttenGpKa training set | -3 » -4 |