Molecule ID: mol2617
SMILES: Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cnnc21
InChI: InChI=1S/C26H20ClN9O/c1-33-11-16(10-28)8-21(33)23-22-24-31-30-14-35(24)26(37)34(12-15-2-3-15)25(22)32-36(23)13-17-6-7-29-20-5-4-18(27)9-19(17)20/h4-9,11,14-15H,2-3,12-13H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.16 | Manchester | 2 » 1 |