Molecule ID: mol20156

SMILES: CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(cn1)OCCO2

InChI: InChI=1S/C26H29N5O4/c1-33-25-17-30(8-9-31-22-12-18(14-27)2-3-19(22)4-5-26(31)32)7-6-21(25)29-15-20-13-23-24(16-28-20)35-11-10-34-23/h2-5,12-13,16,21,25,29H,6-11,15,17H2,1H3/t21-,25+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization