Molecule ID: mol2685
SMILES: COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)COC(C)=O)c2n1
InChI: InChI=1S/C28H31ClN6O6/c1-16(36)40-15-26(38)35-13-18(30-11-17-4-9-23-28(32-17)33-24(37)14-41-23)3-5-19(35)6-7-20-21(29)12-31-22-8-10-25(39-2)34-27(20)22/h4,8-10,12,18-19,30H,3,5-7,11,13-15H2,1-2H3,(H,32,33,37)/t18-,19+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.50 | Manchester | 1 » 0 |