Molecule ID: mol5054
SMILES: Nc1nc2cc3ccccc3cc2[nH]1
InChI: InChI=1S/C11H9N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h1-6H,(H3,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.91 | AttenGpKa training set | 1 » 0 |
| 6.99 | IUPAC digitized pKa | 1 » 0 |
| 7.01 | Datawarrior | 1 » 0 |
| 7.01 | OCHEM | 1 » 0 |
| 7.01 | QSARToolbox | 1 » 0 |
| 12.64 | AttenGpKa training set | 0 » -1 |
| 12.80 | IUPAC digitized pKa | 0 » -1 |
| 12.80 | Datawarrior | 0 » -1 |
| 12.80 | OCHEM | 0 » -1 |