Molecule ID: mol10619
SMILES: O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O
InChI: InChI=1S/C8H8N4O4/c13-4(14)1-3-7(15)12-6-5(11-3)8(16)10-2-9-6/h2-3,11H,1H2,(H,13,14)(H2,9,10,12,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.49 | IUPAC digitized pKa | 0 » -1 |
| 4.49 | AttenGpKa training set | 0 » -1 |
| 8.59 | IUPAC digitized pKa | -1 » -2 |
| 8.59 | AttenGpKa training set | -1 » -2 |
| 11.00 | AttenGpKa training set | -2 » -3 |