Molecule ID: mol5084
SMILES: COc1ccnc2c1ccc1c(OC)ccnc12
InChI: InChI=1S/C14H12N2O2/c1-17-11-5-7-15-13-9(11)3-4-10-12(18-2)6-8-16-14(10)13/h3-8H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.43 | IUPAC digitized pKa | 1 » 0 |
| 6.45 | OCHEM | 1 » 0 |
| 6.45 | QSARToolbox | 1 » 0 |
| 6.45 | Datawarrior | 1 » 0 |
| 6.45 | AttenGpKa training set | 1 » 0 |