Molecule ID: mol17107
SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChI: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.18 | AttenGpKa training set | 1 » 0 |
| 8.22 | Baltruschat ChEMBL | 1 » 0 |
| 8.49 | QSARToolbox | 1 » 0 |
| 10.16 | AttenGpKa training set | -2 » -3 |
| 13.20 | AttenGpKa training set | -3 » -4 |