ALLOCUPREIDE SODIUM

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII WKG854RBET
EPA CompTox DTXSID20975049

Structure

InChI Key MYBKTPCYKBHNTE-UHFFFAOYSA-N
Smiles [Na+].[Cu+].[O-]C(=O)c1cccc(NC(=S)[N-]CC=C)c1
InChI
InChI=1S/C11H12N2O2S/c1-2-6-12-11(16)13-9-5-3-4-8(7-9)10(14)15/h2-5,7H,1,6H2,(H,14,15)(H2,12,13,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2O2S1
Molecular Weight 236.06
AlogP 2.27
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 61.69
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 5965-40-2
NORMAN SUSDAT
FDA SRS WKG854RBET
CONTENTS