Molecule ID: mol16138

SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1c(F)cccc1F

InChI: InChI=1S/C45H55F2N6O8PS/c1-8-26-21-45(26,62(57,58)23-31-32(46)14-11-15-33(31)47)52-40(54)37-19-29(22-53(37)41(55)39(44(4,5)6)51-43(56)61-27-12-9-10-13-27)60-38-20-35(36-24-63-42(50-36)48-25(2)3)49-34-18-28(59-7)16-17-30(34)38/h8,11,14-18,20,24-27,29,37,39H,1,9-10,12-13,19,21-23H2,2-7H3,(H,48,50)(H,51,56)(H,52,54)(H,57,58)/t26-,29-,37+,39-,45+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.70 Baltruschat ChEMBL 3 » 2
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Charge States and Microspecies Visualization