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749920-55-6 | 5-iodo-2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
CAS No: 749920-55-6 Catalog No: AG019JOH MDL No:MFCD06337020
Product Description
Catalog Number:
AG019JOH
Chemical Name:
5-iodo-2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
CAS Number:
749920-55-6
Molecular Formula:
C8H5IN4O2
Molecular Weight:
316.0554
MDL Number:
MFCD06337020
IUPAC Name:
5-iodo-2-(tetrazol-1-yl)benzoic acid
InChI:
InChI=1S/C8H5IN4O2/c9-5-1-2-7(6(3-5)8(14)15)13-4-10-11-12-13/h1-4H,(H,14,15)
InChI Key:
SPRAXFHDMAPZNE-UHFFFAOYSA-N
SMILES:
Ic1ccc(c(c1)C(=O)O)n1cnnn1
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.946g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.058g/mol
Monoisotopic Mass:
315.946g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
80.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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