Molecule ID: mol1381
SMILES: O=C(O)c1ccc(O)c2ncccc12
InChI: InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.00 | Datawarrior | 0 » -1 |
| 4.00 | QSARToolbox | 0 » -1 |
| 4.00 | QSARToolbox | 0 » -1 |
| 4.00 | AttenGpKa training set | 0 » -1 |
| 4.40 | OCHEM | 0 » -1 |
| 4.80 | Datawarrior | 0 » -1 |
| 4.80 | Hunt | 0 » -1 |
| 4.80 | OCHEM | 0 » -1 |
| 4.80 | OCHEM | 0 » -1 |
| 4.80 | AttenGpKa training set | 0 » -1 |
| 4.80 | QSARToolbox | 0 » -1 |
| 9.32 | QSARToolbox | -1 » -2 |
| 9.32 | OCHEM | -1 » -2 |
| 9.32 | Datawarrior | -1 » -2 |
| 9.32 | OCHEM | -1 » -2 |
| 9.32 | AttenGpKa training set | -1 » -2 |