Molecule ID: mol5075
SMILES: Clc1cnc2c(ccc3cccnc32)c1
InChI: InChI=1S/C12H7ClN2/c13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10/h1-7H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.97 | IUPAC digitized pKa | 1 » 0 |
| 3.99 | Datawarrior | 1 » 0 |
| 3.99 | OCHEM | 1 » 0 |
| 3.99 | AttenGpKa training set | 1 » 0 |
| 3.99 | QSARToolbox | 1 » 0 |