Molecule ID: mol9696
SMILES: O=C1CNc2[nH]c(=O)[nH]c(=O)c2N1
InChI: InChI=1S/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H2,(H,8,11)(H3,7,9,10,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.07 | IUPAC digitized pKa | -1 » -2 |
| 7.07 | AttenGpKa training set | -1 » -2 |