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CID 26248646

PubChem CID
26248646
Structure
CID 26248646_small.png
Molecular Formula
Status
Non-live
Molecular Weight
169.22 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26248646.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(1R,4S)-2-azoniabicyclo[2.2.1]heptan-2-yl]propanoate

2.1.2 InChI

InChI=1S/C9H15NO2/c11-9(12)3-4-10-6-7-1-2-8(10)5-7/h7-8H,1-6H2,(H,11,12)/t7-,8+/m0/s1

2.1.3 InChIKey

LHRODJLGQBVMHT-JGVFFNPUSA-N

2.1.4 SMILES

C1C[C@@H]2C[C@H]1C[NH+]2CCC(=O)[O-]

2.2 Molecular Formula

C9H15NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
169.22 g/mol
Property Name
XLogP3-AA
Property Value
-0.9
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
2
Property Name
Exact Mass
Property Value
169.110278721 g/mol
Property Name
Monoisotopic Mass
Property Value
169.110278721 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.6 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
187
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