Molecule ID: mol26288
SMILES: O=c1[nH]c(-c2ccncc2)nc2ccccc12
InChI: InChI=1S/C13H9N3O/c17-13-10-3-1-2-4-11(10)15-12(16-13)9-5-7-14-8-6-9/h1-8H,(H,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.33 | AttenGpKa training set | 1 » 0 |
| 8.52 | AttenGpKa training set | 0 » -1 |