Molecule ID: mol4061
SMILES: Nc1ncncc1NCC(=O)O
InChI: InChI=1S/C6H8N4O2/c7-6-4(1-8-3-10-6)9-2-5(11)12/h1,3,9H,2H2,(H,11,12)(H2,7,8,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.99 | IUPAC digitized pKa | 1 » 0 |
| 3.02 | QSARToolbox | 1 » 0 |
| 3.02 | AttenGpKa training set | 1 » 0 |
| 6.67 | AttenGpKa training set | 0 » -1 |
| 6.70 | IUPAC digitized pKa | 0 » -1 |