Molecule ID: mol98

SMILES: CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1

InChI: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/t15-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.45 OCHEM 1 » 0
9.45 Hunt 1 » 0
9.50 Jensen 1 » 0
9.52 AvLiLuMoVe 1 » 0
9.52 Settimo 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization