Molecule ID: mol18396

SMILES: COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F

InChI: InChI=1S/C25H35F4N3O5S/c1-24(2,3)9-17-8-16(32-37-17)10-31-19-13-38(34)12-15(23(19)33)5-14-6-18(26)22(30)20(7-14)36-21(11-35-4)25(27,28)29/h6-8,15,19,21,23,31,33H,5,9-13,30H2,1-4H3/t15-,19+,21-,23+,38-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.90 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization