Molecule ID: mol29707
SMILES: Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChI: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.30 | AttenGpKa training set | 1 » 0 |
| 2.70 | QSARToolbox | 1 » 0 |
| 9.24 | AttenGpKa training set | 0 » -1 |
| 9.27 | QSARToolbox | 0 » -1 |
| 9.37 | QSARToolbox | 0 » -1 |