Molecule ID: mol5397

SMILES: N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O

InChI: InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
1.93 QSARToolbox 2 » 1
1.93 IUPAC digitized pKa 2 » 1
2.95 IUPAC digitized pKa 1 » 0
6.93 IUPAC digitized pKa 0 » -1
8.72 IUPAC digitized pKa -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization