Molecule ID: mol4578
SMILES: c1ccc2[nH]ncc2c1
InChI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.30 | AttenGpKa training set | 1 » 0 |
| 1.30 | QSARToolbox | 1 » 0 |
| 1.30 | IUPAC digitized pKa | 1 » 0 |
| 1.31 | OCHEM | 1 » 0 |
| 1.31 | Datawarrior | 1 » 0 |
| 1.32 | IUPAC digitized pKa | 1 » 0 |
| 1.39 | QSARToolbox | 1 » 0 |
| 13.56 | AttenGpKa training set | 0 » -1 |
| 13.80 | IUPAC digitized pKa | 0 » -1 |
| 13.80 | IUPAC digitized pKa | 0 » -1 |
| 13.80 | OCHEM | 0 » -1 |
| 13.86 | Datawarrior | 0 » -1 |
| 13.86 | OCHEM | 0 » -1 |