Molecule ID: mol29688
SMILES: Clc1ccc(CNc2ncnc3nc[nH]c23)cc1
InChI: InChI=1S/C12H10ClN5/c13-9-3-1-8(2-4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.19 | AttenGpKa training set | 1 » 0 |
| 9.51 | AttenGpKa training set | 0 » -1 |