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CID 28183395

PubChem CID
28183395
Structure
CID 28183395_small.png
Molecular Formula
Status
Non-live
Molecular Weight
251.32 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28183395.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,6R)-N-(4-fluoro-2-methylphenyl)-6-methylpiperidin-1-ium-3-carboxamide

2.1.2 InChI

InChI=1S/C14H19FN2O/c1-9-7-12(15)5-6-13(9)17-14(18)11-4-3-10(2)16-8-11/h5-7,10-11,16H,3-4,8H2,1-2H3,(H,17,18)/p+1/t10-,11-/m1/s1

2.1.3 InChIKey

JGOFOSVBHSSDLZ-GHMZBOCLSA-O

2.1.4 SMILES

C[C@@H]1CC[C@H](C[NH2+]1)C(=O)NC2=C(C=C(C=C2)F)C

2.2 Molecular Formula

C14H20FN2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
251.32 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
251.15596643 g/mol
Property Name
Monoisotopic Mass
Property Value
251.15596643 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.7 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
298
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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