Molecule ID: mol11206
SMILES: COc1cc(/C=C/C(=O)O)ccc1O
InChI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.50 | QSARToolbox | 0 » -1 |
| 4.52 | IUPAC digitized pKa | 0 » -1 |
| 4.56 | AttenGpKa training set | 0 » -1 |
| 4.57 | IUPAC digitized pKa | 0 » -1 |
| 4.58 | IUPAC digitized pKa | 0 » -1 |
| 4.61 | IUPAC digitized pKa | 0 » -1 |
| 8.65 | AttenGpKa training set | -1 » -2 |
| 8.92 | QSARToolbox | -1 » -2 |
| 9.25 | IUPAC digitized pKa | -1 » -2 |
| 9.39 | IUPAC digitized pKa | -1 » -2 |
| 9.39 | IUPAC digitized pKa | -1 » -2 |
| 9.55 | IUPAC digitized pKa | -1 » -2 |