Molecule ID: mol19808

SMILES: COc1cnc(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)ccn2)cn1

InChI: InChI=1S/C16H17FN6O3/c1-16(15(17)26-8-11(18)23-16)9-3-4-19-12(5-9)22-14(24)10-6-21-13(25-2)7-20-10/h3-7,15H,8H2,1-2H3,(H2,18,23)(H,19,22,24)/t15-,16+/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.80 OCHEM 2 » 1
2.80 Baltruschat ChEMBL 2 » 1
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Charge States and Microspecies Visualization