Molecule ID: mol4600
SMILES: Nc1ncc2ccccc2n1
InChI: InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.43 | AttenGpKa training set | 1 » 0 |
| 4.75 | IUPAC digitized pKa | 1 » 0 |
| 4.75 | QSARToolbox | 1 » 0 |
| 4.78 | QSARToolbox | 1 » 0 |
| 4.80 | Datawarrior | 1 » 0 |
| 4.80 | OCHEM | 1 » 0 |
| 4.81 | QSARToolbox | 1 » 0 |
| 4.81 | QSARToolbox | 1 » 0 |
| 4.81 | IUPAC digitized pKa | 1 » 0 |
| 4.81 | IUPAC digitized pKa | 1 » 0 |
| 4.81 | OCHEM | 1 » 0 |
| 4.82 | AttenGpKa training set | 1 » 0 |
| 4.82 | QSARToolbox | 1 » 0 |