Molecule ID: mol5532

SMILES: CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C

InChI: InChI=1S/C32H34N4O4/c1-7-19-15(3)22-11-23-17(5)21(9-10-30(37)38)28(35-23)14-29-31(32(39)40)18(6)25(36-29)13-27-20(8-2)16(4)24(34-27)12-26(19)33-22/h11-14,34,36H,7-10H2,1-6H3,(H,37,38)(H,39,40)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
1.20 IUPAC digitized pKa 2 » 1
3.70 IUPAC digitized pKa 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization