(+)-adrenaline   

GtoPdb Ligand ID: 4450

Synonyms: (S)-(+)-adrenaline | (S)-adrenaline
Comment: One of the two enantiomers of adrenaline found in the INN-assigned preparation (±)-adrenaline (racepinefrine).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 4
Rotatable bonds 3
Topological polar surface area 72.72
Molecular weight 183.09
XLogP 0.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNCC(c1ccc(c(c1)O)O)O
Isomeric SMILES CNC[C@H](c1ccc(c(c1)O)O)O
InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1
InChI Key UCTWMZQNUQWSLP-SECBINFHSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
4-[(1S)-1-hydroxy-2-methylaminoethyl]benzene-1,2-diol
International Nonproprietary Names
INN number INN
4553 racepinefrine
Synonyms
(S)-(+)-adrenaline | (S)-adrenaline
Database Links
CAS Registry No. 150-05-0 (source: Scifinder)
ChEBI CHEBI:40751
ChEMBL Ligand CHEMBL42280
GtoPdb PubChem SID 135651431
PubChem CID 247704
RCSB PDB Ligand XDE
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