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126121-83-3 | Benzenepropanoic acid, α-(3-cyano-2-oxopropyl)-, (R)- (9CI)
CAS No: 126121-83-3 Catalog No: AG000RO2 MDL No:
Product Description
Catalog Number:
AG000RO2
Chemical Name:
Benzenepropanoic acid, α-(3-cyano-2-oxopropyl)-, (R)- (9CI)
CAS Number:
126121-83-3
Molecular Formula:
C13H13NO3
Molecular Weight:
231.2472
IUPAC Name:
2-benzyl-5-cyano-4-oxopentanoic acid
InChI:
InChI=1S/C13H13NO3/c14-7-6-12(15)9-11(13(16)17)8-10-4-2-1-3-5-10/h1-5,11H,6,8-9H2,(H,16,17)
InChI Key:
AQDFTKPHMZIIEF-UHFFFAOYSA-N
SMILES:
N#CCC(=O)C[C@H](C(=O)O)Cc1ccccc1
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.09g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
231.251g/mol
Monoisotopic Mass:
231.09g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
78.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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