Molecule ID: mol7641
SMILES: NC(=O)c1[nH]nnc1N
InChI: InChI=1S/C3H5N5O/c4-2-1(3(5)9)6-8-7-2/h(H2,5,9)(H3,4,6,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.23 | IUPAC digitized pKa | 2 » 1 |
| -0.23 | AttenGpKa training set | 2 » 1 |
| 7.70 | AttenGpKa training set | 0 » -1 |
| 7.81 | IUPAC digitized pKa | 0 » -1 |