Molecule ID: mol14415

SMILES: CC[C@H]1[C@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C

InChI: InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,34H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.60 Datawarrior -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization