Molecule ID: mol4494
SMILES: Cc1nc2cc(N)ccc2[nH]1
InChI: InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.80 | IUPAC digitized pKa | 2 » 1 |
| 3.12 | Datawarrior | 2 » 1 |
| 3.42 | IUPAC digitized pKa | 2 » 1 |
| 3.42 | AttenGpKa training set | 2 » 1 |
| 3.45 | QSARToolbox | 2 » 1 |
| 6.70 | OCHEM | 1 » 0 |
| 6.77 | IUPAC digitized pKa | 1 » 0 |
| 6.77 | AttenGpKa training set | 1 » 0 |
| 6.81 | QSARToolbox | 1 » 0 |
| 6.90 | IUPAC digitized pKa | 1 » 0 |
| 6.95 | OCHEM | 1 » 0 |
| 6.95 | Datawarrior | 1 » 0 |