Molecule ID: mol35109

SMILES: C[C@H]1[C@@H](NCC(=O)O)[C@@H](C)[C@@H](NCC(=O)O)[C@@H](C)[C@H]1NCC(=O)O

InChI: InChI=1S/C15H27N3O6/c1-7-13(16-4-10(19)20)8(2)15(18-6-12(23)24)9(3)14(7)17-5-11(21)22/h7-9,13-18H,4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)/t7-,8+,9-,13+,14-,15+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.50 QSARToolbox -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization