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Home > Pyridines > 651769-25-4
651769-25-4 | Benzoic acid, 4-(1H-tetrazol-5-yl)-, 1-oxido-4-pyridinyl ester
CAS No: 651769-25-4 Catalog No: AG00H7QE MDL No:
Product Description
Catalog Number:
AG00H7QE
Chemical Name:
Benzoic acid, 4-(1H-tetrazol-5-yl)-, 1-oxido-4-pyridinyl ester
CAS Number:
651769-25-4
Molecular Formula:
C13H9N5O3
Molecular Weight:
283.2423
IUPAC Name:
(1-oxidopyridin-1-ium-4-yl) 4-(2H-tetrazol-5-yl)benzoate
InChI:
InChI=1S/C13H9N5O3/c19-13(21-11-5-7-18(20)8-6-11)10-3-1-9(2-4-10)12-14-16-17-15-12/h1-8H,(H,14,15,16,17)
InChI Key:
ITBCFBXULLLYNW-UHFFFAOYSA-N
SMILES:
[O-][n+]1ccc(cc1)OC(=O)c1ccc(cc1)c1nnn[nH]1
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.071g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
283.247g/mol
Monoisotopic Mass:
283.071g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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