Molecule ID: mol5006
SMILES: Nc1ccc2c(N)c3ccccc3nc2c1
InChI: InChI=1S/C13H11N3/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H,14H2,(H2,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 11.46 | IUPAC digitized pKa | 1 » 0 |
| 11.46 | OCHEM | 1 » 0 |
| 11.46 | QSARToolbox | 1 » 0 |
| 11.49 | QSARToolbox | 1 » 0 |
| 11.49 | Datawarrior | 1 » 0 |
| 11.49 | OCHEM | 1 » 0 |
| 11.49 | AttenGpKa training set | 1 » 0 |