Molecule ID: mol2687
SMILES: COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3C)c2n1
InChI: InChI=1S/C25H30ClN5O3/c1-31-15-16(27-12-17-11-22-23(14-28-17)34-10-9-33-22)3-4-18(31)5-6-19-20(26)13-29-21-7-8-24(32-2)30-25(19)21/h7-8,11,13-14,16,18,27H,3-6,9-10,12,15H2,1-2H3/t16-,18+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.30 | Manchester | 2 » 1 |
| 8.50 | Manchester | 1 » 0 |