Molecule ID: mol19060

SMILES: CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c([N+](=O)[O-])c1

InChI: InChI=1S/C26H27N7O12S2/c1-4-31(20(37)10-5-13(33(43)44)18(35)14(34)6-10)7-11-8-46-22-16(21(38)32(22)17(11)23(39)40)29-19(36)15(12-9-47-25(27)28-12)30-45-26(2,3)24(41)42/h5-6,9,16,22,34-35H,4,7-8H2,1-3H3,(H2,27,28)(H,29,36)(H,39,40)(H,41,42)/b30-15-/t16-,22-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization