Molecule ID: mol5053
SMILES: c1ccc2cc3[nH]cnc3cc2c1
InChI: InChI=1S/C11H8N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h1-7H,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.16 | AttenGpKa training set | 1 » 0 |
| 5.21 | IUPAC digitized pKa | 1 » 0 |
| 5.21 | OCHEM | 1 » 0 |
| 5.24 | QSARToolbox | 1 » 0 |
| 5.24 | OCHEM | 1 » 0 |
| 5.24 | Datawarrior | 1 » 0 |
| 12.36 | AttenGpKa training set | 0 » -1 |
| 12.52 | Datawarrior | 0 » -1 |
| 12.52 | OCHEM | 0 » -1 |
| 12.56 | IUPAC digitized pKa | 0 » -1 |