Molecule ID: mol44

SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](CCCCCCC(=O)O)C(=O)C[C@@H]1O

InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17-,19-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.87 AvLiLuMoVe 0 » -1
4.87 Settimo 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization