Molecule ID: mol4952
SMILES: CC(C)Nc1ncnc2[nH]ncc12
InChI: InChI=1S/C8H11N5/c1-5(2)12-7-6-3-11-13-8(6)10-4-9-7/h3-5H,1-2H3,(H2,9,10,11,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.58 | IUPAC digitized pKa | 1 » 0 |
| 4.62 | QSARToolbox | 1 » 0 |
| 4.62 | OCHEM | 1 » 0 |
| 4.62 | Datawarrior | 1 » 0 |
| 10.99 | Datawarrior | 0 » -1 |
| 10.99 | OCHEM | 0 » -1 |
| 11.03 | IUPAC digitized pKa | 0 » -1 |