Molecule ID: mol4857
SMILES: O=C(O)c1nc2ncncc2[nH]1
InChI: InChI=1S/C6H4N4O2/c11-6(12)5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,11,12)(H,7,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.00 | IUPAC digitized pKa | 2 » 1 |
| 0.00 | AttenGpKa training set | 2 » 1 |
| 2.93 | IUPAC digitized pKa | 0 » -1 |
| 9.41 | IUPAC digitized pKa | -1 » -2 |