Molecule ID: mol26008
SMILES: O=C(O)Cn1nnc(-c2cccc(Cl)c2)n1
InChI: InChI=1S/C9H7ClN4O2/c10-7-3-1-2-6(4-7)9-11-13-14(12-9)5-8(15)16/h1-4H,5H2,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -4.97 | AttenGpKa training set | 2 » 1 |
| 3.25 | QSARToolbox | 0 » -1 |
| 3.25 | QSARToolbox | 0 » -1 |