Molecule ID: mol20567

SMILES: C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOC(N)=N1

InChI: InChI=1S/C17H16ClFN4O2/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization