Molecule ID: mol5104
SMILES: c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1
InChI: InChI=1S/C18H12N2/c1-2-5-13(6-3-1)16-11-15-9-8-14-7-4-10-19-17(14)18(15)20-12-16/h1-12H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.80 | IUPAC digitized pKa | 1 » 0 |
| 4.82 | Datawarrior | 1 » 0 |
| 4.82 | AttenGpKa training set | 1 » 0 |
| 4.82 | QSARToolbox | 1 » 0 |
| 4.82 | OCHEM | 1 » 0 |