Molecule ID: mol37506

SMILES: O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc(O)c1O

InChI: InChI=1S/C30H31N5O17S3/c36-21-12-15(53(44,45)46)10-18(25(21)38)28(41)32-4-7-35(8-5-33-29(42)19-11-16(54(47,48)49)13-22(37)26(19)39)9-6-34-30(43)20-14-23(55(50,51)52)17-2-1-3-31-24(17)27(20)40/h1-3,10-14,36-40H,4-9H2,(H,32,41)(H,33,42)(H,34,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.34 QSARToolbox -1 » -2
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Charge States and Microspecies Visualization