Molecule ID: mol14703
SMILES: COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[nH]1
InChI: InChI=1S/C13H13N5O2/c1-18-6-9-13(17-18)16-12(15-9)8-4-3-7(11(14)19)5-10(8)20-2/h3-6H,1-2H3,(H2,14,19)(H,15,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.98 | Datawarrior | 1 » 0 |
| 3.98 | OCHEM | 1 » 0 |
| 12.30 | Datawarrior | -1 » -2 |
| 12.30 | OCHEM | -1 » -2 |