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861405-75-6 | Nicotinic Acid-d3 (major)
CAS No: 861405-75-6 Catalog No: AG004KV4 MDL No:
Product Description
Catalog Number:
AG004KV4
Chemical Name:
Nicotinic Acid-d3 (major)
CAS Number:
861405-75-6
Molecular Formula:
C6H2D3NO2
Molecular Weight:
126.1279
IUPAC Name:
2,5,6-trideuteriopyridine-3-carboxylic acid
InChI:
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/i1D,3D,4D
InChI Key:
PVNIIMVLHYAWGP-IWDQAABOSA-N
SMILES:
c1([2H])cc(C(=O)O)c(nc1[2H])[2H]
Properties
Complexity:
114
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
126.051g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
3
Molecular Weight:
126.129g/mol
Monoisotopic Mass:
126.051g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
50.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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