Molecule ID: mol2149
SMILES: Nc1cc2ccccc2cn1
InChI: InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -4.20 | AttenGpKa training set | 2 » 1 |
| 4.85 | IUPAC digitized pKa | 1 » 0 |
| 4.88 | QSARToolbox | 1 » 0 |
| 5.03 | IUPAC digitized pKa | 1 » 0 |
| 5.03 | Hunt | 1 » 0 |
| 5.03 | OCHEM | 1 » 0 |
| 5.05 | Datawarrior | 1 » 0 |
| 5.05 | AttenGpKa training set | 1 » 0 |
| 5.05 | QSARToolbox | 1 » 0 |
| 5.05 | OCHEM | 1 » 0 |
| 5.23 | IUPAC digitized pKa | 1 » 0 |