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MOLINATE-SULFOXIDE

CAS No.:
52236-29-0
Catalog Number:
AG00D91V
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG00D91V
Chemical Name:
MOLINATE-SULFOXIDE
CAS Number:
52236-29-0
MDL Number:
MFCD03423637
IUPAC Name:
azepan-1-yl(ethylsulfinyl)methanone
InChI:
InChI=1S/C9H17NO2S/c1-2-13(12)9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
InChI Key:
AQZLABPGWGSAER-UHFFFAOYSA-N
Properties
Complexity:
198  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.098g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.3g/mol
Monoisotopic Mass:
203.098g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
56.6A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  
Literature
Title Journal
Relative inhibitory potency of molinate and metabolites with aldehyde dehydrogenase 2: implications for the mechanism of enzyme inhibition. Chemical research in toxicology 20101115
Development of PBPK model of molinate and molinate sulfoxide in rats and humans. Regulatory toxicology and pharmacology : RTP 20090401
Properties