Molecule ID: mol17331

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](NCCN(C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O

InChI: InChI=1S/C36H58N6O7/c1-22-18-26-32(39-15-17-42(7)8)28(43)21-27(33(26)44)40-35(45)23(2)12-11-13-29(47-9)34(49-36(37)46)25(4)20-24(3)31(30(19-22)48-10)38-14-16-41(5)6/h11-13,20-22,24,29-31,34,38-39H,14-19H2,1-10H3,(H2,37,46)(H,40,45)/b13-11-,23-12-,25-20-/t22-,24+,29+,30+,31-,34+/m1/s1

Experimental Macro pKa Values

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