Molecule ID: mol299

SMILES: N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1

InChI: InChI=1S/C23H23FN4O3/c24-15-7-1-12(2-8-15)10-28-22(30)18-17-9-16(29)11-27(17)20(19(18)23(28)31)13-3-5-14(6-4-13)21(25)26/h1-8,16-20,29H,9-11H2,(H3,25,26)/t16-,17+,18-,19-,20-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.90 OCHEM 2 » 1
3.90 Settimo 2 » 1
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Charge States and Microspecies Visualization