Molecule ID: mol2670
SMILES: COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1
InChI: InChI=1S/C29H35ClN6O5/c1-29(2,3)41-28(38)36-15-18(31-13-17-6-11-23-27(33-17)34-24(37)16-40-23)5-7-19(36)8-9-20-21(30)14-32-22-10-12-25(39-4)35-26(20)22/h6,10-12,14,18-19,31H,5,7-9,13,15-16H2,1-4H3,(H,33,34,37)/t18-,19+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.80 | Manchester | 1 » 0 |
| 10.00 | Manchester | 0 » -1 |