Molecule ID: mol29691
SMILES: Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI: InChI=1S/C9H13N3O6/c10-7-4(9(16)17)11-2-12(7)8-6(15)5(14)3(1-13)18-8/h2-3,5-6,8,13-15H,1,10H2,(H,16,17)/t3-,5-,6-,8-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.90 | QSARToolbox | 1 » 0 |
| 3.00 | AttenGpKa training set | 1 » 0 |
| 6.10 | AttenGpKa training set | 0 » -1 |