Molecule ID: mol16839
SMILES: COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1
InChI: InChI=1S/C27H32N6O2/c1-18(2)31-13-7-8-20(15-31)16-32-26(23-11-6-12-28-19(23)3)29-24-17-33(30-25(24)27(32)34)21-9-5-10-22(14-21)35-4/h5-6,9-12,14,17-18,20H,7-8,13,15-16H2,1-4H3/t20-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.70 | Baltruschat ChEMBL | 1 » 0 |