Molecule ID: mol11708

SMILES: O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O

InChI: InChI=1S/C12H11NO9/c14-8-2-5(11(19)20)7(1-6(8)12(21)22)13(3-9(15)16)4-10(17)18/h1-2,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.61 IUPAC digitized pKa 1 » 0
2.20 IUPAC digitized pKa -1 » -2
3.18 IUPAC digitized pKa -2 » -3
8.61 IUPAC digitized pKa -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization