Molecule ID: mol13868
SMILES: NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)O
InChI: InChI=1S/C6H12N4O3/c7-1-2(11)3-4(5(12)13)10-6(8)9-3/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/t2-,3-,4+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.40 | Datawarrior | 2 » 1 |
| 2.40 | QSARToolbox | 2 » 1 |
| 9.30 | Datawarrior | 1 » 0 |
| 9.30 | QSARToolbox | 1 » 0 |
| 11.90 | QSARToolbox | -1 » -2 |
| 11.90 | Datawarrior | -1 » -2 |