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Home Aminos Benzoic acid, 3-(1H-tetrazol-5-ylamino)- (9CI)

Benzoic acid, 3-(1H-tetrazol-5-ylamino)- (9CI)

CAS No.:
199535-07-4
Catalog Number:
AG00BLU3
Molecular Formula:
C8H7N5O2
Molecular Weight:
205.1735
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Product Description
Catalog Number:
AG00BLU3
Chemical Name:
Benzoic acid, 3-(1H-tetrazol-5-ylamino)- (9CI)
CAS Number:
199535-07-4
Molecular Formula:
C8H7N5O2
Molecular Weight:
205.1735
MDL Number:
MFCD18826001
IUPAC Name:
3-(2H-tetrazol-5-ylamino)benzoic acid
InChI:
InChI=1S/C8H7N5O2/c14-7(15)5-2-1-3-6(4-5)9-8-10-12-13-11-8/h1-4H,(H,14,15)(H2,9,10,11,12,13)
InChI Key:
CJWVRTYTTSAQKQ-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)Nc1nnn[nH]1
Properties
Complexity:
237  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.06g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
205.177g/mol
Monoisotopic Mass:
205.06g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9  
Literature
Title Journal
Design and synthesis of benzoic acid derivatives as influenza neuraminidase inhibitors using structure-based drug design. Journal of medicinal chemistry 19971205
Properties