Molecule ID: mol4604
SMILES: Nc1ccc2cncnc2c1
InChI: InChI=1S/C8H7N3/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-5H,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.59 | IUPAC digitized pKa | 1 » 0 |
| 4.59 | OCHEM | 1 » 0 |
| 4.59 | QSARToolbox | 1 » 0 |
| 4.60 | OCHEM | 1 » 0 |
| 4.60 | QSARToolbox | 1 » 0 |
| 4.60 | Datawarrior | 1 » 0 |
| 4.60 | AttenGpKa training set | 1 » 0 |