Molecule ID: mol16837
SMILES: COCCN1CCCC(Cn2c(-c3cccnc3C)nc3cn(-c4ccc(C#N)cc4)nc3c2=O)C1
InChI: InChI=1S/C27H29N7O2/c1-19-23(6-3-11-29-19)26-30-24-18-34(22-9-7-20(15-28)8-10-22)31-25(24)27(35)33(26)17-21-5-4-12-32(16-21)13-14-36-2/h3,6-11,18,21H,4-5,12-14,16-17H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.50 | Baltruschat ChEMBL | 1 » 0 |