metanephrine   Click here for help

GtoPdb Ligand ID: 6644

Synonyms: metadrenaline
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 61.72
Molecular weight 197.11
XLogP 0.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNCC(c1ccc(c(c1)OC)O)O
Isomeric SMILES CNCC(c1ccc(c(c1)OC)O)O
InChI InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3
InChI Key JWJCTZKFYGDABJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
4-(1-hydroxy-2-methylaminoethyl)-2-methoxyphenol
Synonyms Click here for help
metadrenaline
Database Links Click here for help
CAS Registry No. 5001-33-2 (source: Scifinder)
ChEMBL Ligand CHEMBL775
GtoPdb PubChem SID 178103257
PubChem CID 21100
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Wikipedia Metanephrine