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13947-58-5 | Benzoic acid, 2-(2H-tetrazol-5-yl)-
CAS No: 13947-58-5 Catalog No: AG001B2W MDL No:MFCD03308576
Product Description
Catalog Number:
AG001B2W
Chemical Name:
Benzoic acid, 2-(2H-tetrazol-5-yl)-
CAS Number:
13947-58-5
Molecular Formula:
C8H6N4O2
Molecular Weight:
190.1588
MDL Number:
MFCD03308576
IUPAC Name:
2-(2H-tetrazol-5-yl)benzoic acid
InChI:
InChI=1S/C8H6N4O2/c13-8(14)6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)
InChI Key:
QRKJBXMXOAQYEC-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1c1n[nH]nn1
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.049g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
190.162g/mol
Monoisotopic Mass:
190.049g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
91.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Tuning the framework topologies of Co(II)-doped Zn(II)-tetrazole-benzoate coordination polymers by ligand modifications: structures and spectral studies. | Inorganic chemistry 20090420 |
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