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126727-55-7 | 3-Pyridinecarboxylic acid, 4-methyl-, 1-oxide
CAS No: 126727-55-7 Catalog No: AG000T5S MDL No:
Product Description
Catalog Number:
AG000T5S
Chemical Name:
3-Pyridinecarboxylic acid, 4-methyl-, 1-oxide
CAS Number:
126727-55-7
Molecular Formula:
C7H7NO3
Molecular Weight:
153.1354
IUPAC Name:
4-methyl-1-oxidopyridin-1-ium-3-carboxylic acid
InChI:
InChI=1S/C7H7NO3/c1-5-2-3-8(11)4-6(5)7(9)10/h2-4H,1H3,(H,9,10)
InChI Key:
SMQYLNRRXBBILH-UHFFFAOYSA-N
SMILES:
[O-][n+]1cc(C(=O)O)c(cc1)C
Properties
Complexity:
160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
153.043g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
153.137g/mol
Monoisotopic Mass:
153.043g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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