Molecule ID: mol15046
SMILES: COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2n1
InChI: InChI=1S/C14H13N3O4S/c1-20-13-8-10(21-22(2,18)19)4-5-11(13)12-9-17-7-3-6-15-14(17)16-12/h3-9H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.95 | Datawarrior | 1 » 0 |
| 3.95 | OCHEM | 1 » 0 |
| 3.95 | QSARToolbox | 1 » 0 |