Molecule ID: mol29048
SMILES: Cc1ncc(COP(=O)(O)O)c(/C=N/CCCN)c1O
InChI: InChI=1S/C11H18N3O5P/c1-8-11(15)10(6-13-4-2-3-12)9(5-14-8)7-19-20(16,17)18/h5-6,15H,2-4,7,12H2,1H3,(H2,16,17,18)/b13-6+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.00 | AttenGpKa training set | 2 » 1 |
| 5.40 | AttenGpKa training set | 1 » 0 |
| 11.10 | AttenGpKa training set | -2 » -3 |