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177785-13-6 | 3-Pyridinecarboxylic acid, 2-methyl-, 1-oxide
CAS No: 177785-13-6 Catalog No: AG0025JH MDL No:
Product Description
Catalog Number:
AG0025JH
Chemical Name:
3-Pyridinecarboxylic acid, 2-methyl-, 1-oxide
CAS Number:
177785-13-6
Molecular Formula:
C7H7NO3
Molecular Weight:
153.1354
IUPAC Name:
2-methyl-1-oxidopyridin-1-ium-3-carboxylic acid
InChI:
InChI=1S/C7H7NO3/c1-5-6(7(9)10)3-2-4-8(5)11/h2-4H,1H3,(H,9,10)
InChI Key:
QKKZCIBRTCZSHE-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc[n+](c1C)[O-]
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:
-0.2
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