Molecule ID: mol19057

SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O

InChI: InChI=1S/C24H23BrN6O10S2/c1-24(2,22(39)40)41-30-14(11-7-43-23(26)28-11)18(35)29-15-19(36)31-16(21(37)38)8(6-42-20(15)31)5-27-17(34)9-3-12(32)13(33)4-10(9)25/h3-4,7,15,20,32-33H,5-6H2,1-2H3,(H2,26,28)(H,27,34)(H,29,35)(H,37,38)(H,39,40)/b30-14-/t15-,20-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization