Molecule ID: mol30710
SMILES: Cc1cc(C(N)CO)c(O)c(C(N)CO)c1
InChI: InChI=1S/C11H18N2O3/c1-6-2-7(9(12)4-14)11(16)8(3-6)10(13)5-15/h2-3,9-10,14-16H,4-5,12-13H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.30 | AttenGpKa training set | 2 » 1 |
| 6.30 | OCHEM | 2 » 1 |
| 9.00 | OCHEM | 1 » 0 |
| 9.00 | AttenGpKa training set | 1 » 0 |