Molecule ID: mol113
SMILES: CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
InChI: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.12 | AttenGpKa training set | 1 » 0 |
| 9.67 | OCHEM | 1 » 0 |
| 9.67 | OCHEM | 1 » 0 |
| 9.67 | Settimo | 1 » 0 |
| 9.67 | Settimo | 1 » 0 |
| 9.69 | OCHEM | 1 » 0 |
| 9.69 | Settimo | 1 » 0 |
| 9.90 | OCHEM | 1 » 0 |