Molecule ID: mol29985

SMILES: COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O

InChI: InChI=1S/C22H25NO5/c1-14-18(19(24)15(2)21(28-3)20(14)25)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/b17-12+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization