Molecule ID: mol5121
SMILES: Nc1ccc2nc3ccccc3nc2c1
InChI: InChI=1S/C12H9N3/c13-8-5-6-11-12(7-8)15-10-4-2-1-3-9(10)14-11/h1-7H,13H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.52 | Datawarrior | 1 » 0 |
| 4.52 | OCHEM | 1 » 0 |
| 4.71 | IUPAC digitized pKa | 1 » 0 |
| 4.71 | OCHEM | 1 » 0 |
| 4.71 | OCHEM | 1 » 0 |
| 4.71 | QSARToolbox | 1 » 0 |
| 4.75 | QSARToolbox | 1 » 0 |
| 4.75 | AttenGpKa training set | 1 » 0 |