Molecule ID: mol18490
SMILES: O=C(O)Cn1ccnc1
InChI: InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.19 | AttenGpKa training set | 1 » 0 |
| 6.93 | AttenGpKa training set | 0 » -1 |
| 7.23 | Baltruschat ChEMBL | 0 » -1 |