Molecule ID: mol1418
SMILES: Cc1cnnc2c(O)cccc12
InChI: InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.16 | IUPAC digitized pKa | 1 » 0 |
| 3.18 | Datawarrior | 1 » 0 |
| 3.18 | AttenGpKa training set | 1 » 0 |
| 3.18 | QSARToolbox | 1 » 0 |
| 3.18 | OCHEM | 1 » 0 |
| 3.28 | IUPAC digitized pKa | 1 » 0 |
| 8.34 | Datawarrior | 0 » -1 |
| 8.34 | AttenGpKa training set | 0 » -1 |
| 8.34 | OCHEM | 0 » -1 |
| 8.36 | IUPAC digitized pKa | 0 » -1 |
| 8.36 | Hunt | 0 » -1 |
| 8.67 | IUPAC digitized pKa | 0 » -1 |