Molecule ID: mol30198

SMILES: O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1

InChI: InChI=1S/C30H30N6O9/c37-22-4-1-7-34(28(22)43)16-25(40)31-13-19-10-20(14-32-26(41)17-35-8-2-5-23(38)29(35)44)12-21(11-19)15-33-27(42)18-36-9-3-6-24(39)30(36)45/h1-12,37-39H,13-18H2,(H,31,40)(H,32,41)(H,33,42)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization