Molecule ID: mol9620
SMILES: O=c1cnc2[nH]cnc(=O)c2[nH]1
InChI: InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.05 | IUPAC digitized pKa | 0 » -1 |
| 6.05 | AttenGpKa training set | 0 » -1 |
| 8.34 | IUPAC digitized pKa | 1 » 0 |
| 9.51 | IUPAC digitized pKa | 1 » 0 |
| 9.51 | AttenGpKa training set | 1 » 0 |
| 10.08 | IUPAC digitized pKa | 1 » 0 |