Molecule ID: mol4599
SMILES: c1ccc2ncncc2c1
InChI: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -5.50 | QSARToolbox | 2 » 1 |
| -4.51 | AttenGpKa training set | 2 » 1 |
| 1.50 | OCHEM | 1 » 0 |
| 1.50 | QSARToolbox | 1 » 0 |
| 1.94 | IUPAC digitized pKa | 1 » 0 |
| 1.95 | IUPAC digitized pKa | 1 » 0 |
| 1.97 | IUPAC digitized pKa | 1 » 0 |
| 2.01 | IUPAC digitized pKa | 1 » 0 |
| 3.43 | QSARToolbox | 1 » 0 |
| 3.49 | IUPAC digitized pKa | 1 » 0 |
| 3.49 | QSARToolbox | 1 » 0 |
| 3.51 | QSARToolbox | 1 » 0 |
| 3.51 | Datawarrior | 1 » 0 |
| 3.51 | OCHEM | 1 » 0 |
| 3.51 | AttenGpKa training set | 1 » 0 |