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820991-11-5 | Cyclohexanecarboxylic acid, 2-(4-cyanobenzoyl)-, (1R,2R)-
CAS No: 820991-11-5 Catalog No: AG005AWE MDL No:
Product Description
Catalog Number:
AG005AWE
Chemical Name:
Cyclohexanecarboxylic acid, 2-(4-cyanobenzoyl)-, (1R,2R)-
CAS Number:
820991-11-5
Molecular Formula:
C15H15NO3
Molecular Weight:
257.2845
IUPAC Name:
(1R,2R)-2-(4-cyanobenzoyl)cyclohexane-1-carboxylic acid
InChI:
InChI=1S/C15H15NO3/c16-9-10-5-7-11(8-6-10)14(17)12-3-1-2-4-13(12)15(18)19/h5-8,12-13H,1-4H2,(H,18,19)/t12-,13-/m1/s1
InChI Key:
SNUYYDFOHUXKSE-CHWSQXEVSA-N
SMILES:
N#Cc1ccc(cc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)O
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
257.105g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
257.289g/mol
Monoisotopic Mass:
257.105g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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