Molecule ID: mol19602

SMILES: CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C

InChI: InChI=1S/C36H65N3O7/c1-12-32-25(4)19-23(2)13-14-30(40)24(3)20-28(15-16-39(11)18-17-37(7)8)35(27(6)31(41)22-33(42)45-32)46-36-34(43)29(38(9)10)21-26(5)44-36/h13-14,19,24-29,31-32,34-36,41,43H,12,15-18,20-22H2,1-11H3/b14-13-,23-19-/t24-,25+,26-,27+,28+,29+,31?,32-,34-,35-,36+/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.61 Baltruschat ChEMBL 3 » 2
8.19 Baltruschat ChEMBL 2 » 1
8.95 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization