Molecule ID: mol4744
SMILES: Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C
InChI: InChI=1S/C15H14N4O2/c1-9-10(2)19(8-11-6-4-3-5-7-11)13-12(16-9)14(20)18-15(21)17-13/h3-7H,8H2,1-2H3,(H,18,20,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.25 | IUPAC digitized pKa | 1 » 0 |
| 0.25 | AttenGpKa training set | 1 » 0 |
| 9.04 | IUPAC digitized pKa | 0 » -1 |
| 9.04 | AttenGpKa training set | 0 » -1 |