Molecule ID: mol3908
SMILES: c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
InChI: InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.64 | IUPAC digitized pKa | 1 » 0 |
| 5.64 | OCHEM | 1 » 0 |
| 5.64 | OCHEM | 1 » 0 |
| 5.64 | AttenGpKa training set | 1 » 0 |
| 5.65 | OCHEM | 1 » 0 |
| 5.65 | Baltruschat ChEMBL | 1 » 0 |
| 12.53 | IUPAC digitized pKa | 0 » -1 |
| 12.53 | AttenGpKa training set | 0 » -1 |
| 12.60 | Datawarrior | 0 » -1 |
| 12.60 | OCHEM | 0 » -1 |