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GtoPdb Ligand ID: 5162

Synonyms: cinnamyl-3,4-dihydroxy-α-cyanocinnamate
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 90.55
Molecular weight 321.1
XLogP 3.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CC(=Cc1ccc(c(c1)O)O)C(=O)OCC=Cc1ccccc1
Isomeric SMILES N#C/C(=C\c1ccc(c(c1)O)O)/C(=O)OC/C=C/c1ccccc1
InChI InChI=1S/C19H15NO4/c20-13-16(11-15-8-9-17(21)18(22)12-15)19(23)24-10-4-7-14-5-2-1-3-6-14/h1-9,11-12,21-22H,10H2/b7-4+,16-11+
InChI Key XGHYFEJMJXGPGN-UYHGDYIZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2E)-3-phenylprop-2-en-1-yl (2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms Click here for help
cinnamyl-3,4-dihydroxy-α-cyanocinnamate
Database Links Click here for help
CAS Registry No. 132465-11-3
ChEMBL Ligand CHEMBL37141
GtoPdb PubChem SID 178101853
PubChem CID 14840979
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