Molecule ID: mol38474

SMILES: CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1

InChI: InChI=1S/C16H18N6O6S2/c1-21(2)16(27)28-3-6-4-29-13-9(12(24)22(13)10(6)14(25)26)20-11(23)8(17)7-5-30-15(18)19-7/h5,9,13,17H,3-4H2,1-2H3,(H2,18,19)(H,20,23)(H,25,26)/t9-,13-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
1.96 QSARToolbox 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization