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89741-58-2 | Benzoic acid, carbonylbis[cyano-
CAS No: 89741-58-2 Catalog No: AG004160 MDL No:
Product Description
Catalog Number:
AG004160
Chemical Name:
Benzoic acid, carbonylbis[cyano-
CAS Number:
89741-58-2
Molecular Formula:
C17H8N2O5
Molecular Weight:
320.2558
IUPAC Name:
2-(2-carboxy-6-cyanobenzoyl)-3-cyanobenzoic acid
InChI:
InChI=1S/C17H8N2O5/c18-7-9-3-1-5-11(16(21)22)13(9)15(20)14-10(8-19)4-2-6-12(14)17(23)24/h1-6H,(H,21,22)(H,23,24)
InChI Key:
MNBNDKNMGGNLCR-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1C(=O)c1c(C#N)cccc1C(=O)O)C(=O)O
Properties
Complexity:
586
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.043g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
320.26g/mol
Monoisotopic Mass:
320.043g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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