Molecule ID: mol11741

SMILES: NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O

InChI: InChI=1S/C12H18N6O5/c13-2-9(19)15-4-10(20)16-5-11(21)18-8(12(22)23)1-7-3-14-6-17-7/h3,6,8H,1-2,4-5,13H2,(H,14,17)(H,15,19)(H,16,20)(H,18,21)(H,22,23)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.02 IUPAC digitized pKa 2 » 1
6.85 IUPAC digitized pKa 1 » 0
8.11 IUPAC digitized pKa 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization