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CID 28159500

PubChem CID
28159500
Structure
CID 28159500_small.png
Molecular Formula
Status
Non-live
Molecular Weight
235.30 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28159500.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-(2-phenoxyacetyl)piperidin-4-yl]azanium

2.1.2 InChI

InChI=1S/C13H18N2O2/c14-11-6-8-15(9-7-11)13(16)10-17-12-4-2-1-3-5-12/h1-5,11H,6-10,14H2/p+1

2.1.3 InChIKey

MZBCIVRWKGCSRL-UHFFFAOYSA-O

2.1.4 SMILES

C1CN(CCC1[NH3+])C(=O)COC2=CC=CC=C2

2.2 Molecular Formula

C13H19N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
235.30 g/mol
Property Name
XLogP3
Property Value
0.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
235.144652853 g/mol
Property Name
Monoisotopic Mass
Property Value
235.144652853 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.2 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
244
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