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1020719-24-7 | 3-Pyridinecarboxylic acid, 1,6-dihydro-6-oxo-1-(phenyl-2,3,4,5,6-d5)-
CAS No: 1020719-24-7 Catalog No: AG0006JS MDL No:
Product Description
Catalog Number:
AG0006JS
Chemical Name:
3-Pyridinecarboxylic acid, 1,6-dihydro-6-oxo-1-(phenyl-2,3,4,5,6-d5)-
CAS Number:
1020719-24-7
Molecular Formula:
C12H4D5NO3
Molecular Weight:
220.2356
IUPAC Name:
6-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)pyridine-3-carboxylic acid
InChI:
InChI=1S/C12H9NO3/c14-11-7-6-9(12(15)16)8-13(11)10-4-2-1-3-5-10/h1-8H,(H,15,16)/i1D,2D,3D,4D,5D
InChI Key:
PETUTZMMIOWORO-RALIUCGRSA-N
SMILES:
c1([2H])c([2H])c([2H])c(c(c1[2H])[2H])n1cc(ccc1=O)C(=O)O
Properties
Complexity:
365
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
5
Molecular Weight:
220.239g/mol
Monoisotopic Mass:
220.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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