Molecule ID: mol30140

SMILES: CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12

InChI: InChI=1S/C26H31N3O8/c1-28(2)19-14-10-13-17(21(32)16-12(20(13)31)6-5-7-15(16)30)23(34)26(14,37)24(35)18(22(19)33)25(36)27-11-29-8-3-4-9-29/h5-7,13-14,19-20,30-31,33-34,37H,3-4,8-11H2,1-2H3,(H,27,36)/t13-,14-,19-,20+,26-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.33 AttenGpKa training set 2 » 1
7.16 AttenGpKa training set 0 » -1
9.43 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization