caffeic acid   

GtoPdb Ligand ID: 5155

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 77.76
Molecular weight 180.04
XLogP 1.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C=Cc1ccc(c(c1)O)O
Isomeric SMILES OC(=O)/C=C/c1ccc(c(c1)O)O
InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
InChI Key QAIPRVGONGVQAS-DUXPYHPUSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Database Links
CAS Registry No. 331-39-5
ChEBI CHEBI:36281
ChEMBL Ligand CHEMBL145
GtoPdb PubChem SID 178101847
PubChem CID 689043
RCSB PDB Ligand DHC
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Wikipedia Caffeic_acid