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83646-04-2,MFCD00214718
Catalog No.:AA0056SQ
83646-04-2 | (1-Oxy-pyridin-2-ylsulfanyl)-acetic acid
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  • Technical Information
  • Properties
  • Literature
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA0056SQ
Chemical Name:
(1-Oxy-pyridin-2-ylsulfanyl)-acetic acid
CAS Number:
83646-04-2
Molecular Formula:
C7H7NO3S
Molecular Weight:
185.2004
MDL Number:
MFCD00214718
IUPAC Name:
2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
InChI:
InChI=1S/C7H7NO3S/c9-7(10)5-12-6-3-1-2-4-8(6)11/h1-4H,5H2,(H,9,10)
InChI Key:
OWRBTFBDKKDWIA-UHFFFAOYSA-N
SMILES:
OC(=O)CSc1cccc[n+]1[O-]
Properties
Computed Properties
 
Complexity:
165  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.015g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
185.197g/mol
Monoisotopic Mass:
185.015g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
88.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3  

Literature

Title: Microsphere-based protease assays and screening application for lethal factor and factor Xa.

Journal: Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501

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