Molecule ID: mol30158

SMILES: CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C

InChI: InChI=1S/C32H40N4O4/c1-8-20-16(4)24(13-27-21(9-2)18(6)31(39)35-27)33-26(20)15-29-23(11-12-30(37)38)17(5)25(34-29)14-28-22(10-3)19(7)32(40)36-28/h13-14,33-34H,8-12,15H2,1-7H3,(H,35,39)(H,36,40)(H,37,38)/b27-13+,28-14+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization