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86180-58-7 | 3-Pyridinecarboxylic acid, 2-propynyl ester, 1-oxide
CAS No: 86180-58-7 Catalog No: AG004KU6 MDL No:
Product Description
Catalog Number:
AG004KU6
Chemical Name:
3-Pyridinecarboxylic acid, 2-propynyl ester, 1-oxide
CAS Number:
86180-58-7
Molecular Formula:
C9H7NO3
Molecular Weight:
177.1568
IUPAC Name:
prop-2-ynyl 1-oxidopyridin-1-ium-3-carboxylate
InChI:
InChI=1S/C9H7NO3/c1-2-6-13-9(11)8-4-3-5-10(12)7-8/h1,3-5,7H,6H2
InChI Key:
IMUAUZXTBCPMDE-UHFFFAOYSA-N
SMILES:
C#CCOC(=O)c1ccc[n+](c1)[O-]
Properties
Complexity:
230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.043g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.159g/mol
Monoisotopic Mass:
177.043g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
51.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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