Molecule ID: mol16589

SMILES: COc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O

InChI: InChI=1S/C23H25N4O9P/c1-34-17-12-24-21(35-2)19-18(17)16(13-27(19)14-36-37(31,32)33)20(28)23(30)26-10-8-25(9-11-26)22(29)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H2,31,32,33)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization