Molecule ID: mol29775
SMILES: CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
InChI: InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.89 | AttenGpKa training set | 1 » 0 |
| 2.10 | QSARToolbox | 1 » 0 |
| 2.10 | QSARToolbox | 1 » 0 |
| 3.91 | AttenGpKa training set | 0 » -1 |
| 3.91 | QSARToolbox | 0 » -1 |
| 10.00 | AttenGpKa training set | -1 » -2 |