Molecule ID: mol2814

SMILES: CCOCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1

InChI: InChI=1S/C21H26FN3O3S/c1-2-27-13-19(26)25-8-5-14(6-9-25)12-23-21-24-20-16-11-15(22)3-4-17(16)28-10-7-18(20)29-21/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,23,24)

Experimental Macro pKa Values

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