isoferulic acid   Click here for help

GtoPdb Ligand ID: 7980

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 66.76
Molecular weight 194.06
XLogP 1.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1O)C=CC(=O)O
Isomeric SMILES COc1ccc(cc1O)/C=C/C(=O)O
InChI InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChI Key QURCVMIEKCOAJU-HWKANZROSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
Database Links Click here for help
CAS Registry No. 537-73-5 (source: Scifinder)
ChEBI CHEBI:27794
ChEMBL Ligand CHEMBL233295
GtoPdb PubChem SID 252166475
PubChem CID 736186
RCSB PDB Ligand 4FE
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UniChem Compound Search for chemical match using the InChIKey QURCVMIEKCOAJU-HWKANZROSA-N
UniChem Connectivity Search for chemical match using the InChIKey QURCVMIEKCOAJU-HWKANZROSA-N