Molecule ID: mol10735
SMILES: O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1
InChI: InChI=1S/C8H6N4O2S/c13-5-1-7(11-3-9-5)15-8-2-6(14)10-4-12-8/h1-4H,(H,9,11,13)(H,10,12,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.20 | AttenGpKa training set | 0 » -1 |
| 7.20 | IUPAC digitized pKa | -1 » -2 |
| 8.48 | IUPAC digitized pKa | 0 » -1 |
| 8.48 | AttenGpKa training set | 0 » -1 |