Molecule ID: mol4488
SMILES: Cc1nc2cc(N)ccc2n1C
InChI: InChI=1S/C9H11N3/c1-6-11-8-5-7(10)3-4-9(8)12(6)2/h3-5H,10H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.38 | IUPAC digitized pKa | 2 » 1 |
| 3.38 | Datawarrior | 2 » 1 |
| 3.38 | AttenGpKa training set | 2 » 1 |
| 7.00 | IUPAC digitized pKa | 1 » 0 |
| 7.00 | Datawarrior | 1 » 0 |
| 7.00 | OCHEM | 1 » 0 |
| 7.00 | AttenGpKa training set | 1 » 0 |