Molecule ID: mol9621
SMILES: O=c1cnc2c(=O)nc[nH]c2[nH]1
InChI: InChI=1S/C6H4N4O2/c11-3-1-7-4-5(10-3)8-2-9-6(4)12/h1-2H,(H2,8,9,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.08 | IUPAC digitized pKa | 0 » -1 |
| 6.08 | AttenGpKa training set | 0 » -1 |
| 9.62 | IUPAC digitized pKa | -1 » -2 |
| 9.62 | AttenGpKa training set | -1 » -2 |