befloxatone   Click here for help

GtoPdb Ligand ID: 6637

Synonyms: MD370503
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 68.23
Molecular weight 349.11
XLogP 2.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCC1CN(C(=O)O1)c1ccc(cc1)OCCC(C(F)(F)F)O
Isomeric SMILES COC[C@H]1CN(C(=O)O1)c1ccc(cc1)OCC[C@H](C(F)(F)F)O
InChI InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1
InChI Key IALVDLPLCLFBCF-CHWSQXEVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5R)-5-(methoxymethyl)-3-[4-[(3R)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl]-1,3-oxazolidin-2-one
International Nonproprietary Names Click here for help
INN number INN
6902 befloxatone
Synonyms Click here for help
MD370503
Database Links Click here for help
CAS Registry No. 134564-82-2 (source: Scifinder)
ChEMBL Ligand CHEMBL416578
GtoPdb PubChem SID 178103250
PubChem CID 60824
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