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Also known as: Schembl133608, 3-(4-chloro-phenyl)-adamantane-1-carboxylic acid, 3-(4-chlorophenyl)tricyclo[3.3.1.13,7]decane-1-carboxylic acid
Molecular Formula
C17H19ClO2
Molecular Weight
290.8  g/mol
InChI Key
OECLPECEPAYMGH-UHFFFAOYSA-N

CAS 56531-62-5
1 2D Structure

CAS 56531-62-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(4-chlorophenyl)adamantane-1-carboxylic acid
2.1.2 InChI
InChI=1S/C17H19ClO2/c18-14-3-1-13(2-4-14)16-6-11-5-12(7-16)9-17(8-11,10-16)15(19)20/h1-4,11-12H,5-10H2,(H,19,20)
2.1.3 InChI Key
OECLPECEPAYMGH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1C2CC3(CC1CC(C2)(C3)C(=O)O)C4=CC=C(C=C4)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl133608

2. 3-(4-chloro-phenyl)-adamantane-1-carboxylic Acid

3. 3-(4-chlorophenyl)tricyclo[3.3.1.13,7]decane-1-carboxylic Acid

2.3 Create Date
2007-03-19
3 Chemical and Physical Properties
Molecular Weight 290.8 g/mol
Molecular Formula C17H19ClO2
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass290.1073575 g/mol
Monoisotopic Mass290.1073575 g/mol
Topological Polar Surface Area37.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity411
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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