Molecule ID: mol36623

SMILES: COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C

InChI: InChI=1S/C17H20ClNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14-,15+/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
7.30 QSARToolbox 1 » 0
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Charge States and Microspecies Visualization