Molecule ID: mol16840

SMILES: COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1

InChI: InChI=1S/C27H32N6O3/c1-19-23(10-5-11-28-19)26-29-24-18-33(21-8-4-9-22(15-21)36-3)30-25(24)27(34)32(26)17-20-7-6-12-31(16-20)13-14-35-2/h4-5,8-11,15,18,20H,6-7,12-14,16-17H2,1-3H3/t20-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization