Molecule ID: mol3934
SMILES: c1ccc(C2=NCCN2)nc1
InChI: InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.65 | IUPAC digitized pKa | 1 » 0 |
| 8.68 | IUPAC digitized pKa | 1 » 0 |
| 8.93 | IUPAC digitized pKa | 1 » 0 |
| 8.98 | OCHEM | 1 » 0 |
| 8.98 | IUPAC digitized pKa | 1 » 0 |
| 8.98 | Datawarrior | 1 » 0 |
| 8.98 | AttenGpKa training set | 1 » 0 |
| 9.34 | IUPAC digitized pKa | 1 » 0 |
| 9.55 | IUPAC digitized pKa | 1 » 0 |