Molecule ID: mol15288
SMILES: c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1
InChI: InChI=1S/C11H12N6/c1-2-14-10(13-1)4-11-15-6-9(17-11)3-8-5-12-7-16-8/h1-2,5-7H,3-4H2,(H,12,16)(H,13,14)(H,15,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.94 | Datawarrior | 3 » 2 |
| 3.94 | QSARToolbox | 3 » 2 |
| 6.15 | Datawarrior | 2 » 1 |
| 7.26 | Datawarrior | 1 » 0 |
| 7.26 | OCHEM | 1 » 0 |