Molecule ID: mol19818

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

InChI: InChI=1S/C17H16ClFN4O2/c1-17(9-25-8-15(20)23-17)12-6-11(3-4-13(12)19)22-16(24)14-5-2-10(18)7-21-14/h2-7H,8-9H2,1H3,(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
9.20 OCHEM 1 » 0
9.20 Baltruschat ChEMBL 1 » 0
9.20 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization