Molecule ID: mol21629

SMILES: CNC(=O)c1cc2c(nc(C)n2C)c2c1CC[C@@H](c1ccc(Cl)cc1C)O2

InChI: InChI=1S/C21H22ClN3O2/c1-11-9-13(22)5-6-14(11)18-8-7-15-16(21(26)23-3)10-17-19(20(15)27-18)24-12(2)25(17)4/h5-6,9-10,18H,7-8H2,1-4H3,(H,23,26)/t18-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.60 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization