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199926-39-1 | 2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-, hydrate (1:1)
CAS No: 199926-39-1 Catalog No: AG002CGF MDL No:MFCD00150943
Product Description
Catalog Number:
AG002CGF
Chemical Name:
2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-, hydrate (1:1)
CAS Number:
199926-39-1
Molecular Formula:
C7H7NO6
Molecular Weight:
201.1336
MDL Number:
MFCD00150943
IUPAC Name:
4-oxo-1H-pyridine-2,6-dicarboxylic acid;hydrate
InChI:
InChI=1S/C7H5NO5.H2O/c9-3-1-4(6(10)11)8-5(2-3)7(12)13;/h1-2H,(H,8,9)(H,10,11)(H,12,13);1H2
InChI Key:
SNGPHFVJWBKEDG-UHFFFAOYSA-N
SMILES:
OC(=O)c1[nH]c(cc(=O)c1)C(=O)O.O
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.027g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
201.134g/mol
Monoisotopic Mass:
201.027g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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