5-aminosalicylate   Click here for help

GtoPdb Ligand ID: 4655

Abbreviated name: 5-ASA
Compound class: Synthetic organic
Comment: This is the anion of the approved anti-inflammatory drug mesalazine (also known by the United States adopted name (USAN) mesalamine). Clinical information is curated on the mesalazine ligand page.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 86.38
Molecular weight 152.03
XLogP -0.07
No. Lipinski's rules broken 0
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Canonical SMILES Nc1ccc(c(c1)C(=O)[O-])O
Isomeric SMILES Nc1ccc(c(c1)C(=O)[O-])O
InChI InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1
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Molecular structure representations generated using Open Babel