Molecule ID: mol7638
SMILES: NCc1nnn(Cc2ccccc2)c1N
InChI: InChI=1S/C10H13N5/c11-6-9-10(12)15(14-13-9)7-8-4-2-1-3-5-8/h1-5H,6-7,11-12H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.45 | AttenGpKa training set | 2 » 1 |
| 8.72 | AttenGpKa training set | 1 » 0 |
| 8.85 | IUPAC digitized pKa | 1 » 0 |