Molecule ID: mol5529

SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC

InChI: InChI=1S/C31H36N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,19,23,32,34H,7-10H2,1-6H3,(H,36,37)/t19-,23-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization