Molecule ID: mol4540
SMILES: c1cncc(-c2nc3ccccc3[nH]2)c1
InChI: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.56 | QSARToolbox | 2 » 1 |
| 1.56 | Datawarrior | 2 » 1 |
| 2.00 | IUPAC digitized pKa | 2 » 1 |
| 2.70 | IUPAC digitized pKa | 1 » 0 |
| 4.53 | Datawarrior | 1 » 0 |
| 4.53 | OCHEM | 1 » 0 |
| 11.10 | IUPAC digitized pKa | 0 » -1 |
| 11.10 | AttenGpKa training set | 0 » -1 |
| 11.21 | Datawarrior | 0 » -1 |
| 11.21 | OCHEM | 0 » -1 |