Molecule ID: mol34260

SMILES: C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C

InChI: InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.30 QSARToolbox 2 » 1
3.70 QSARToolbox 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization