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736136-07-5 | trans-4-(2-Cyanobenzoyl)cyclohexane-1-carboxylic acid
CAS No: 736136-07-5 Catalog No: AG01F8CU MDL No:
Product Description
Catalog Number:
AG01F8CU
Chemical Name:
trans-4-(2-Cyanobenzoyl)cyclohexane-1-carboxylic acid
CAS Number:
736136-07-5
Molecular Formula:
C15H15NO3
Molecular Weight:
257.2845
IUPAC Name:
4-(2-cyanobenzoyl)cyclohexane-1-carboxylic acid
InChI:
InChI=1S/C15H15NO3/c16-9-12-3-1-2-4-13(12)14(17)10-5-7-11(8-6-10)15(18)19/h1-4,10-11H,5-8H2,(H,18,19)
InChI Key:
ODZQOFOBOVVXCF-UHFFFAOYSA-N
SMILES:
N#Cc1ccccc1C(=O)[C@@H]1CC[C@H](CC1)C(=O)O
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
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
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