Molecule ID: mol5105
SMILES: c1ccc(-c2ccnc3c2ccc2cccnc23)cc1
InChI: InChI=1S/C18H12N2/c1-2-5-13(6-3-1)15-10-12-20-18-16(15)9-8-14-7-4-11-19-17(14)18/h1-12H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.88 | IUPAC digitized pKa | 1 » 0 |
| 4.90 | Datawarrior | 1 » 0 |
| 4.90 | AttenGpKa training set | 1 » 0 |
| 4.90 | QSARToolbox | 1 » 0 |
| 4.90 | OCHEM | 1 » 0 |