Molecule ID: mol4908
SMILES: c1ccc(-c2nc3ncncc3[nH]2)cc1
InChI: InChI=1S/C11H8N4/c1-2-4-8(5-3-1)10-14-9-6-12-7-13-11(9)15-10/h1-7H,(H,12,13,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.66 | IUPAC digitized pKa | 1 » 0 |
| 2.68 | Datawarrior | 1 » 0 |
| 2.68 | AttenGpKa training set | 1 » 0 |
| 2.68 | OCHEM | 1 » 0 |
| 8.09 | Datawarrior | 0 » -1 |
| 8.09 | AttenGpKa training set | 0 » -1 |
| 8.09 | OCHEM | 0 » -1 |
| 8.10 | IUPAC digitized pKa | 0 » -1 |