Molecule ID: mol9618
SMILES: O=c1cnc2[nH]c(=O)ncc2[nH]1
InChI: InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.58 | IUPAC digitized pKa | 0 » -1 |
| 5.79 | AttenGpKa training set | 0 » -1 |
| 8.64 | IUPAC digitized pKa | -1 » -2 |
| 8.84 | IUPAC digitized pKa | -1 » -2 |
| 9.15 | AttenGpKa training set | -1 » -2 |
| 10.29 | IUPAC digitized pKa | -1 » -2 |