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114622-29-6 | Benzoic acid, 4-[5-(4-butylphenyl)-2H-tetrazol-2-yl]-
CAS No: 114622-29-6 Catalog No: AG000EUO MDL No:
Product Description
Catalog Number:
AG000EUO
Chemical Name:
Benzoic acid, 4-[5-(4-butylphenyl)-2H-tetrazol-2-yl]-
CAS Number:
114622-29-6
Molecular Formula:
C18H18N4O2
Molecular Weight:
322.3611
IUPAC Name:
4-[5-(4-butylphenyl)tetrazol-2-yl]benzoic acid
InChI:
InChI=1S/C18H18N4O2/c1-2-3-4-13-5-7-14(8-6-13)17-19-21-22(20-17)16-11-9-15(10-12-16)18(23)24/h5-12H,2-4H2,1H3,(H,23,24)
InChI Key:
GLYVLIHLMFJLBE-UHFFFAOYSA-N
SMILES:
CCCCc1ccc(cc1)c1nnn(n1)c1ccc(cc1)C(=O)O
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.143g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
322.368g/mol
Monoisotopic Mass:
322.143g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
80.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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