Molecule ID: mol2644
SMILES: COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
InChI: InChI=1S/C23H25FN6O4/c1-32-20-5-4-16-22(29-20)21(15(24)11-28-16)30-23(31)17-3-2-13(9-27-17)25-10-14-8-18-19(12-26-14)34-7-6-33-18/h4-5,8,11-13,17,25,27H,2-3,6-7,9-10H2,1H3,(H,28,30,31)/t13-,17+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.00 | Manchester | 2 » 1 |
| 7.60 | Manchester | 1 » 0 |