Molecule ID: mol16057

SMILES: O=C(Cn1cc(Nc2nncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F

InChI: InChI=1S/C27H29F2N7O3/c28-23-5-1-6-24(26(23)29)33-25(38)16-36-15-19(14-31-36)32-27-22-8-7-21(12-18(22)13-30-34-27)39-11-3-10-35-9-2-4-20(35)17-37/h1,5-8,12-15,20,37H,2-4,9-11,16-17H2,(H,32,34)(H,33,38)/t20-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.40 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization