Molecule ID: mol4495
SMILES: c1ccc(Cc2nc3ccccc3[nH]2)cc1
InChI: InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.10 | IUPAC digitized pKa | 1 » 0 |
| 5.60 | AttenGpKa training set | 1 » 0 |
| 12.70 | IUPAC digitized pKa | 0 » -1 |
| 12.70 | AttenGpKa training set | 0 » -1 |