Molecule ID: mol2608
SMILES: CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3nncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21
InChI: InChI=1S/C22H21ClN8O2/c1-12(2)9-30-19-17(21(32)26-22(30)33)18(20-27-25-11-29(20)3)31(28-19)10-13-6-7-24-16-5-4-14(23)8-15(13)16/h4-8,11-12H,9-10H2,1-3H3,(H,26,32,33)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.06 | Manchester | 2 » 1 |
| 9.47 | Manchester | 0 » -1 |