Molecule ID: mol9539
SMILES: Oc1cccc(O)c1O
InChI: InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.97 | Datawarrior | 0 » -1 |
| 8.97 | OCHEM | 0 » -1 |
| 9.00 | AttenGpKa training set | 0 » -1 |
| 9.01 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 9.01 | OCHEM | 0 » -1 |
| 9.01 | QSARToolbox | 0 » -1 |
| 9.01 | QSARToolbox | 0 » -1 |
| 9.03 | OCHEM | 0 » -1 |
| 9.03 | OCHEM | 0 » -1 |
| 9.05 | IUPAC digitized pKa | 0 » -1 |
| 9.12 | IUPAC digitized pKa | 0 » -1 |
| 9.28 | IUPAC digitized pKa | 0 » -1 |
| 10.90 | OCHEM | -1 » -2 |
| 11.06 | AttenGpKa training set | -1 » -2 |
| 11.19 | IUPAC digitized pKa | -1 » -2 |
| 11.20 | Datawarrior | -1 » -2 |
| 11.34 | IUPAC digitized pKa | -1 » -2 |
| 11.64 | QSARToolbox | -1 » -2 |
| 11.64 | QSARToolbox | -1 » -2 |
| 12.54 | QSARToolbox | -2 » -3 |
| 13.50 | AttenGpKa training set | -2 » -3 |
| 14.00 | OCHEM | -2 » -3 |
| 14.00 | OCHEM | -2 » -3 |