Molecule ID: mol10903
SMILES: O=C(O)CCc1ccc(O)c(O)c1
InChI: InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.30 | Baltruschat ChEMBL | 0 » -1 |
| 4.38 | AttenGpKa training set | 0 » -1 |
| 4.56 | IUPAC digitized pKa | 0 » -1 |
| 9.36 | IUPAC digitized pKa | -1 » -2 |
| 9.51 | QSARToolbox | -1 » -2 |
| 9.52 | AttenGpKa training set | -1 » -2 |
| 11.60 | IUPAC digitized pKa | -2 » -3 |
| 12.15 | AttenGpKa training set | -2 » -3 |