Molecule ID: mol26345
SMILES: Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
InChI: InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.56 | AttenGpKa training set | 1 » 0 |
| 8.29 | AttenGpKa training set | 0 » -1 |