Molecule ID: mol19055

SMILES: CCOC(=O)c1nc2cc(O)c(O)cc2nc1C(=O)NCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1

InChI: InChI=1S/C29H28N8O12S2/c1-4-48-26(45)18-17(32-11-5-14(38)15(39)6-12(11)33-18)21(40)31-7-10-8-50-24-19(23(42)37(24)20(10)25(43)44)35-22(41)16(13-9-51-28(30)34-13)36-49-29(2,3)27(46)47/h5-6,9,19,24,38-39H,4,7-8H2,1-3H3,(H2,30,34)(H,31,40)(H,35,41)(H,43,44)(H,46,47)/b36-16-/t19-,24-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.00 OCHEM -2 » -3
6.00 Baltruschat ChEMBL -2 » -3
6.00 QSARToolbox -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization