Molecule ID: mol4491
SMILES: Cc1nc2c(N)cccc2[nH]1
InChI: InChI=1S/C8H9N3/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-4H,9H2,1H3,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.70 | IUPAC digitized pKa | 2 » 1 |
| 5.90 | IUPAC digitized pKa | 1 » 0 |
| 5.90 | OCHEM | 1 » 0 |
| 8.10 | Datawarrior | 1 » 0 |
| 8.10 | AttenGpKa training set | 1 » 0 |
| 8.10 | OCHEM | 1 » 0 |
| 12.30 | Datawarrior | 0 » -1 |
| 12.30 | OCHEM | 0 » -1 |