Molecule ID: mol17655

SMILES: O=S(=O)(NC(=C1COC1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1

InChI: InChI=1S/C48H51ClF3N5O6S3/c49-39-14-10-35(11-15-39)44-9-5-4-6-37(44)31-56-22-24-57(25-23-56)41-16-12-36(13-17-41)47(38-32-63-33-38)54-66(60,61)43-18-19-45(46(30-43)65(58,59)48(50,51)52)53-40(20-21-55-26-28-62-29-27-55)34-64-42-7-2-1-3-8-42/h1-19,30,40,53-54H,20-29,31-34H2/t40-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
9.00 Baltruschat ChEMBL 0 » -1
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Charge States and Microspecies Visualization