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1246818-08-5 | 2,5-Pyridinedicarboxylic Acid-13C8,d3
CAS No: 1246818-08-5 Catalog No: AG000MM4 MDL No:
Product Description
Catalog Number:
AG000MM4
Chemical Name:
2,5-Pyridinedicarboxylic Acid-13C8,d3
CAS Number:
1246818-08-5
Molecular Formula:
C7H2D3NO4
Molecular Weight:
177.0860
IUPAC Name:
3,4,6-trideuterio(2,3,4,5,6-13C5)pyridine-2,5-dicarboxylic acid
InChI:
InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/i1+1D,2+1D,3+1D,4+1,5+1,6+1,7+1
InChI Key:
LVPMIMZXDYBCDF-IQVDPXSHSA-N
SMILES:
O[13C](=O)[13c]1n[13c]([2H])[13c]([13c]([13c]1[2H])[2H])[13C](=O)O
Properties
Complexity:
204
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.064g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
10
Molecular Weight:
177.085g/mol
Monoisotopic Mass:
177.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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