Molecule ID: mol8593
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI: InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.32 | QSARToolbox | 1 » 0 |
| 3.46 | AttenGpKa training set | 1 » 0 |
| 7.84 | AttenGpKa training set | 0 » -1 |
| 7.90 | QSARToolbox | 0 » -1 |
| 10.09 | AttenGpKa training set | -1 » -2 |