Molecule ID: mol5163
SMILES: Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.10 | IUPAC digitized pKa | 1 » 0 |
| 0.00 | Baltruschat ChEMBL | 1 » 0 |
| 0.60 | Baltruschat ChEMBL | 1 » 0 |
| 0.61 | AttenGpKa training set | 1 » 0 |
| 1.22 | IUPAC digitized pKa | 1 » 0 |
| 3.60 | Baltruschat ChEMBL | 1 » 0 |