Molecule ID: mol5047
SMILES: c1ccc2c(c1)ccc1nc[nH]c12
InChI: InChI=1S/C11H8N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h1-7H,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.20 | AttenGpKa training set | 1 » 0 |
| 5.20 | AttenGpKa training set | 1 » 0 |
| 5.27 | IUPAC digitized pKa | 1 » 0 |
| 5.27 | OCHEM | 1 » 0 |
| 5.28 | Datawarrior | 1 » 0 |
| 5.28 | OCHEM | 1 » 0 |
| 5.28 | QSARToolbox | 1 » 0 |
| 12.38 | AttenGpKa training set | 0 » -1 |
| 12.38 | AttenGpKa training set | 0 » -1 |
| 12.54 | Datawarrior | 0 » -1 |
| 12.54 | OCHEM | 0 » -1 |
| 12.58 | IUPAC digitized pKa | 0 » -1 |