noradrenaline   

GtoPdb Ligand ID: 484

Synonyms: norepinephrine
Comment: A racemic mixture of (+)-noradrenaline and (-)-noradrenaline. The structure show here does not specify stereochemistry and represents the mixture.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 86.71
Molecular weight 169.07
XLogP -0.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCC(c1ccc(c(c1)O)O)O
Isomeric SMILES NCC(c1ccc(c(c1)O)O)O
InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2
InChI Key SFLSHLFXELFNJZ-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
4-(2-amino-1-hydroxyethyl)benzene-1,2-diol
Synonyms
norepinephrine
Database Links
BindingDB Ligand 35234
CAS Registry No. 138-65-8
ChEBI CHEBI:33569
ChEMBL Ligand CHEMBL432
GtoPdb PubChem SID 135651526
PubChem CID 951
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Wikipedia Norepinephrine