Molecule ID: mol4347
SMILES: Nc1cnc2ccccc2c1
InChI: InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.57 | AttenGpKa training set | 2 » 1 |
| 4.73 | IUPAC digitized pKa | 1 » 0 |
| 4.73 | QSARToolbox | 1 » 0 |
| 4.91 | QSARToolbox | 1 » 0 |
| 4.91 | IUPAC digitized pKa | 1 » 0 |
| 4.91 | OCHEM | 1 » 0 |
| 4.94 | IUPAC digitized pKa | 1 » 0 |
| 4.96 | AttenGpKa training set | 1 » 0 |
| 5.13 | IUPAC digitized pKa | 1 » 0 |