Molecule ID: mol36024

SMILES: Cc1ncc(C[n+]2c(C(O)(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c(N)n1

InChI: InChI=1S/C20H22N4O4S/c1-12-16(8-9-25)29-18(20(28,19(26)27)15-6-4-3-5-7-15)24(12)11-14-10-22-13(2)23-17(14)21/h3-7,10,25,28H,8-9,11H2,1-2H3,(H2-,21,22,23,26,27)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
0.22 QSARToolbox 3 » 2
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Charge States and Microspecies Visualization