Molecule ID: mol20692

SMILES: Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CC(=O)N[C@@H](C)CO)C2

InChI: InChI=1S/C27H31N5O4/c1-16(2)35-24-8-6-19(11-21(24)12-28)27-30-26(31-36-27)23-7-5-20-13-32(10-9-22(20)18(23)4)14-25(34)29-17(3)15-33/h5-8,11,16-17,33H,9-10,13-15H2,1-4H3,(H,29,34)/t17-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization