Molecule ID: mol17321
SMILES: CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
InChI: InChI=1S/C30H36N8O2S/c1-4-36(8-9-37-10-12-40-13-11-37)17-22-6-5-7-23(14-22)27-24(15-26-38(30(27)39)20(2)18-41-26)21(3)35-29-25(16-31)28(32)33-19-34-29/h5-7,14-15,18-19,21H,4,8-13,17H2,1-3H3,(H3,32,33,34,35)/t21-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.00 | OCHEM | 2 » 1 |
| 4.00 | Baltruschat ChEMBL | 2 » 1 |
| 8.00 | OCHEM | 1 » 0 |
| 8.00 | Baltruschat ChEMBL | 1 » 0 |