Molecule ID: mol4937
SMILES: Clc1ccc(CNc2ncnc3[nH]ncc23)cc1
InChI: InChI=1S/C12H10ClN5/c13-9-3-1-8(2-4-9)5-14-11-10-6-17-18-12(10)16-7-15-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.92 | IUPAC digitized pKa | 1 » 0 |
| 3.96 | Datawarrior | 1 » 0 |
| 3.96 | OCHEM | 1 » 0 |
| 3.96 | QSARToolbox | 1 » 0 |