Molecule ID: mol21246

SMILES: COc1cc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC2(C)C)ccc1O

InChI: InChI=1S/C31H41N5O8S2/c1-30(2)24(35-26(39)19(32)13-18-11-12-21(37)22(15-18)44-5)28(41)33-16-23(38)34-20(14-17-9-7-6-8-10-17)27(40)36-25(29(42)43)31(3,4)46-45-30/h6-12,15,19-20,24-25,37H,13-14,16,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t19-,20-,24-,25-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
9.70 Baltruschat ChEMBL -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization