Molecule ID: mol20562

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

InChI: InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization