Molecule ID: mol17407

SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1

InChI: InChI=1S/C26H32ClFN6O2/c1-16(2)34-10-8-26(9-11-34,25(29)35)33(3)14-17-12-18-21(13-22(17)36-4)30-15-31-24(18)32-20-7-5-6-19(27)23(20)28/h5-7,12-13,15-16H,8-11,14H2,1-4H3,(H2,29,35)(H,30,31,32)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization