Molecule ID: mol25519
SMILES: O=C(O)C(O)(c1c[nH]cn1)c1c[nH]cn1
InChI: InChI=1S/C8H8N4O3/c13-7(14)8(15,5-1-9-3-11-5)6-2-10-4-12-6/h1-4,15H,(H,9,11)(H,10,12)(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.11 | AttenGpKa training set | 2 » 1 |
| 3.92 | AttenGpKa training set | 1 » 0 |
| 6.08 | AttenGpKa training set | 0 » -1 |