Molecule ID: mol17327

SMILES: CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCF)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O

InChI: InChI=1S/C34H52FN5O7/c1-20-16-24-30(38-14-15-40(5)6)26(41)19-25(31(24)42)39-33(43)21(2)10-9-11-27(45-7)32(47-34(36)44)23(4)18-22(3)29(37-13-12-35)28(17-20)46-8/h9-11,18-20,22,27-29,32,37-38H,12-17H2,1-8H3,(H2,36,44)(H,39,43)/b11-9-,21-10-,23-18-/t20-,22+,27+,28+,29-,32+/m1/s1

Experimental Macro pKa Values

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