Molecule ID: mol2684
SMILES: COCC(=O)N1C[C@@H](NCc2ccc3c(n2)NC(=O)CO3)CC[C@@H]1CCc1c(Cl)cnc2ccc(OC)nc12
InChI: InChI=1S/C27H31ClN6O5/c1-37-15-25(36)34-13-17(29-11-16-4-9-22-27(31-16)32-23(35)14-39-22)3-5-18(34)6-7-19-20(28)12-30-21-8-10-24(38-2)33-26(19)21/h4,8-10,12,17-18,29H,3,5-7,11,13-15H2,1-2H3,(H,31,32,35)/t17-,18+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.70 | Manchester | 1 » 0 |