Molecule ID: mol3528
SMILES: Nc1cccc2c(O)cccc12
InChI: InChI=1S/C10H9NO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6,12H,11H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | AttenGpKa training set | 1 » 0 |
| 3.96 | IUPAC digitized pKa | 1 » 0 |
| 3.96 | OCHEM | 1 » 0 |
| 3.96 | QSARToolbox | 1 » 0 |
| 4.15 | Datawarrior | 1 » 0 |
| 4.15 | OCHEM | 1 » 0 |
| 10.00 | AttenGpKa training set | 0 » -1 |
| 10.30 | Datawarrior | 0 » -1 |
| 10.30 | OCHEM | 0 » -1 |