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CID 28063418

PubChem CID
28063418
Structure
CID 28063418_small.png
Molecular Formula
Status
Non-live
Molecular Weight
142.22 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28063418.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(3R)-piperidin-1-ium-3-yl]propan-1-one

2.1.2 InChI

InChI=1S/C8H15NO/c1-2-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3/p+1/t7-/m1/s1

2.1.3 InChIKey

LLMKXWOGGBBSTI-SSDOTTSWSA-O

2.1.4 SMILES

CCC(=O)[C@@H]1CCC[NH2+]C1

2.2 Molecular Formula

C8H16NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
142.22 g/mol
Property Name
XLogP3-AA
Property Value
0.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
142.123189134 g/mol
Property Name
Monoisotopic Mass
Property Value
142.123189134 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.7 A^2
Property Name
Heavy Atom Count
Property Value
10
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
122
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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