Molecule ID: mol4867
SMILES: Cn1c(=O)ncc2[nH]c(O)nc21
InChI: InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H2,8,9,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.25 | IUPAC digitized pKa | 1 » 0 |
| 8.00 | IUPAC digitized pKa | 0 » -1 |
| 8.39 | QSARToolbox | 0 » -1 |
| 13.00 | IUPAC digitized pKa | -1 » -2 |