Molecule ID: mol20015

SMILES: CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1cc(Cl)ccc1Cl

InChI: InChI=1S/C30H33Cl2N4O14P/c1-14-10-35(29(41)33-27(14)39)25-8-21(46-16(3)37)23(48-25)12-44-51(43,50-20-7-18(31)5-6-19(20)32)45-13-24-22(47-17(4)38)9-26(49-24)36-11-15(2)28(40)34-30(36)42/h5-7,10-11,21-26H,8-9,12-13H2,1-4H3,(H,33,39,41)(H,34,40,42)/t21-,22-,23+,24+,25+,26+/m0/s1

Experimental Macro pKa Values

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