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2398-81-4 | Nicotinic acid N-oxide
CAS No: 2398-81-4 Catalog No: AG003T3Q MDL No:MFCD00006201
Product Description
Catalog Number:
AG003T3Q
Chemical Name:
Nicotinic acid N-oxide
CAS Number:
2398-81-4
Molecular Formula:
C6H5NO3
Molecular Weight:
139.1088
MDL Number:
MFCD00006201
IUPAC Name:
1-oxidopyridin-1-ium-3-carboxylic acid
InChI:
InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
InChI Key:
FJCFFCXMEXZEIM-UHFFFAOYSA-N
SMILES:
O=n1cccc(c1)C(=O)O
EC Number:
219-265-0
UNII:
YY03Q39E6L
Properties
Complexity:
137
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
139.027g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
139.11g/mol
Monoisotopic Mass:
139.027g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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