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CID 27323016

PubChem CID
27323016
Structure
CID 27323016_small.png
Molecular Formula
Status
Non-live
Molecular Weight
210.72 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 27323016.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-[(4-chlorophenyl)methyl]cyclopentyl]azanium

2.1.2 InChI

InChI=1S/C12H16ClN/c13-11-5-3-10(4-6-11)9-12(14)7-1-2-8-12/h3-6H,1-2,7-9,14H2/p+1

2.1.3 InChIKey

KNSBCMDGUHKQDD-UHFFFAOYSA-O

2.1.4 SMILES

C1CCC(C1)(CC2=CC=C(C=C2)Cl)[NH3+]

2.2 Molecular Formula

C12H17ClN+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
210.72 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
210.1049522 g/mol
Property Name
Monoisotopic Mass
Property Value
210.1049522 g/mol
Property Name
Topological Polar Surface Area
Property Value
27.6 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
179
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS