Home Aminos 3-(cyanoamino)benzoic acid

3-(cyanoamino)benzoic acid

CAS No.:
183430-27-5
Catalog Number:
AG01B65H
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
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Product Description
Catalog Number:
AG01B65H
Chemical Name:
3-(cyanoamino)benzoic acid
CAS Number:
183430-27-5
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
MDL Number:
MFCD20641515
IUPAC Name:
3-(cyanoamino)benzoic acid
InChI:
InChI=1S/C8H6N2O2/c9-5-10-7-3-1-2-6(4-7)8(11)12/h1-4,10H,(H,11,12)
InChI Key:
YPROJFJRZCMMAW-UHFFFAOYSA-N
SMILES:
N#CNc1cccc(c1)C(=O)O
Properties
Complexity:
218  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.043g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
162.148g/mol
Monoisotopic Mass:
162.043g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
73.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  
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