Molecule ID: mol4357
SMILES: Nc1ccnc2c(O)cccc12
InChI: InChI=1S/C9H8N2O/c10-7-4-5-11-9-6(7)2-1-3-8(9)12/h1-5,12H,(H2,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.71 | QSARToolbox | 2 » 1 |
| 6.91 | OCHEM | 1 » 0 |
| 6.91 | QSARToolbox | 1 » 0 |
| 6.91 | QSARToolbox | 1 » 0 |
| 6.91 | IUPAC digitized pKa | 1 » 0 |
| 6.91 | Datawarrior | 1 » 0 |
| 6.91 | AttenGpKa training set | 1 » 0 |
| 10.71 | IUPAC digitized pKa | 0 » -1 |
| 10.71 | Datawarrior | 0 » -1 |
| 10.71 | OCHEM | 0 » -1 |
| 10.71 | OCHEM | 0 » -1 |
| 10.71 | OCHEM | 0 » -1 |
| 10.71 | AttenGpKa training set | 0 » -1 |
| 10.71 | QSARToolbox | 0 » -1 |