Molecule ID: mol37789
SMILES: CC[C@@H](NC(=O)[C@@H](NC(=O)c1ncccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc(N(C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1
InChI: InChI=1S/C46H59N9O10/c1-7-32(49-42(60)37(27(2)56)50-43(61)39-36(65-6)16-11-22-48-39)44(62)54-23-12-15-33(54)45(63)53(5)35(25-28-17-19-30(20-18-28)52(3)4)46(64)55-24-21-31(57)26-34(55)41(59)51-38(40(47)58)29-13-9-8-10-14-29/h8-11,13-14,16-20,22,27,32-35,37-38,56H,7,12,15,21,23-26H2,1-6H3,(H2,47,58)(H,49,60)(H,50,61)(H,51,59)/t27-,32-,33+,34+,35+,37+,38+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.55 | QSARToolbox | 2 » 1 |