Molecule ID: mol16104
SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChI: InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.28 | AttenGpKa training set | 0 » -1 |
| 8.50 | Baltruschat ChEMBL | -1 » -2 |
| 9.50 | Baltruschat ChEMBL | -2 » -3 |
| 10.12 | AttenGpKa training set | -2 » -3 |