Molecule ID: mol4493
SMILES: Cn1cnc2cc(N)ccc21
InChI: InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.86 | IUPAC digitized pKa | 2 » 1 |
| 2.90 | AttenGpKa training set | 2 » 1 |
| 2.90 | QSARToolbox | 2 » 1 |
| 3.09 | Datawarrior | 2 » 1 |
| 3.29 | QSARToolbox | 2 » 1 |
| 3.29 | IUPAC digitized pKa | 2 » 1 |
| 6.21 | IUPAC digitized pKa | 1 » 0 |
| 6.29 | Datawarrior | 1 » 0 |
| 6.29 | OCHEM | 1 » 0 |
| 6.31 | IUPAC digitized pKa | 1 » 0 |
| 6.37 | QSARToolbox | 1 » 0 |
| 6.37 | AttenGpKa training set | 1 » 0 |