Molecule ID: mol16367

SMILES: Cc1nnc(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)[nH]1

InChI: InChI=1S/C20H21ClFN5O2/c1-12-24-19(26-25-12)15-3-2-7-27(20(15)28)11-14-10-23-6-8-29-18(14)13-4-5-16(21)17(22)9-13/h2-5,7,9,14,18,23H,6,8,10-11H2,1H3,(H,24,25,26)/t14-,18-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
9.68 OCHEM 1 » 0
9.68 Baltruschat ChEMBL 1 » 0
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Charge States and Microspecies Visualization