Molecule ID: mol17720

SMILES: OC[C@H]1O[C@H](Oc2ccc(-c3ccc(-c4nnn[nH]4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O

InChI: InChI=1S/C19H20N4O6/c24-9-14-15(25)16(26)17(27)19(29-14)28-13-7-5-11(6-8-13)10-1-3-12(4-2-10)18-20-22-23-21-18/h1-8,14-17,19,24-27H,9H2,(H,20,21,22,23)/t14-,15-,16+,17+,19+/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.70 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization