Molecule ID: mol2756

SMILES: Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]1C2

InChI: InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16+,22-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.48 Caine 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization