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823227-25-4 | Benzoic acid, 2-[6-(2-cyanophenyl)-3-hexene-1,5-diynyl]-
CAS No: 823227-25-4 Catalog No: AG005E63 MDL No:
Product Description
Catalog Number:
AG005E63
Chemical Name:
Benzoic acid, 2-[6-(2-cyanophenyl)-3-hexene-1,5-diynyl]-
CAS Number:
823227-25-4
Molecular Formula:
C20H11NO2
Molecular Weight:
297.3068
IUPAC Name:
2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid
InChI:
InChI=1S/C20H11NO2/c21-15-18-13-6-5-10-16(18)9-3-1-2-4-11-17-12-7-8-14-19(17)20(22)23/h1-2,5-8,10,12-14H,(H,22,23)
InChI Key:
OXNPVAFVDSDICY-UHFFFAOYSA-N
SMILES:
N#Cc1ccccc1C#CC=CC#Cc1ccccc1C(=O)O
Properties
Complexity:
639
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.079g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
297.313g/mol
Monoisotopic Mass:
297.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.2
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