Molecule ID: mol29709
SMILES: OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChI: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.06 | QSARToolbox | 1 » 0 |
| 1.20 | AttenGpKa training set | 1 » 0 |
| 8.76 | QSARToolbox | 0 » -1 |
| 8.80 | AttenGpKa training set | 0 » -1 |
| 12.50 | AttenGpKa training set | -1 » -2 |