Molecule ID: mol29757

SMILES: Nc1cccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1

InChI: InChI=1S/C12H15NO7/c13-5-2-1-3-6(4-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization