Molecule ID: mol5066
SMILES: c1ccc2c(c1)cnc1cccnc12
InChI: InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.75 | IUPAC digitized pKa | 2 » 1 |
| 3.95 | IUPAC digitized pKa | 1 » 0 |
| 4.00 | IUPAC digitized pKa | 1 » 0 |
| 4.05 | IUPAC digitized pKa | 1 » 0 |
| 4.10 | IUPAC digitized pKa | 1 » 0 |
| 4.10 | AttenGpKa training set | 1 » 0 |