Molecule ID: mol9668
SMILES: Cc1cc(=O)n2[nH]cnc2n1
InChI: InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.01 | IUPAC digitized pKa | 0 » -1 |
| 6.09 | IUPAC digitized pKa | 0 » -1 |
| 6.19 | IUPAC digitized pKa | 0 » -1 |
| 6.19 | Datawarrior | 0 » -1 |
| 6.19 | QSARToolbox | 0 » -1 |
| 6.19 | OCHEM | 0 » -1 |
| 6.22 | IUPAC digitized pKa | 0 » -1 |