Molecule ID: mol36703
SMILES: COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C
InChI: InChI=1S/C37H53N7O11S/c1-19-15-27(54-5)20(2)21(3)33(19)56(52,53)43-25(17-29(47)42-36-30(40-22(4)46)32(49)31(48)28(18-45)55-36)35(50)41-26(37(51)44-13-7-6-8-14-44)16-23-9-11-24(12-10-23)34(38)39/h9-12,15,25-26,28,30-32,36,43,45,48-49H,6-8,13-14,16-18H2,1-5H3,(H3,38,39)(H,40,46)(H,41,50)(H,42,47)/t25-,26+,28?,30?,31?,32?,36?/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.80 | QSARToolbox | 1 » 0 |