Molecule ID: mol3909
SMILES: c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
InChI: InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.90 | IUPAC digitized pKa | 1 » 0 |
| 5.90 | OCHEM | 1 » 0 |
| 5.90 | OCHEM | 1 » 0 |
| 5.90 | OCHEM | 1 » 0 |
| 5.90 | AttenGpKa training set | 1 » 0 |
| 5.90 | QSARToolbox | 1 » 0 |
| 12.80 | IUPAC digitized pKa | 0 » -1 |
| 12.80 | AttenGpKa training set | 0 » -1 |
| 12.80 | QSARToolbox | 0 » -1 |