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CID 39870020

PubChem CID
39870020
Structure
CID 39870020_small.png
Molecular Formula
Status
Non-live
Molecular Weight
132.18 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39870020.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-methoxy-4-oxobutyl)-methylazanium

2.1.2 InChI

InChI=1S/C6H13NO2/c1-7-5-3-4-6(8)9-2/h7H,3-5H2,1-2H3/p+1

2.1.3 InChIKey

NCHRVWIOGHJADK-UHFFFAOYSA-O

2.1.4 SMILES

C[NH2+]CCCC(=O)OC

2.2 Molecular Formula

C6H14NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
132.18 g/mol
Property Name
XLogP3
Property Value
0.3
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
5
Property Name
Exact Mass
Property Value
132.102453689 g/mol
Property Name
Monoisotopic Mass
Property Value
132.102453689 g/mol
Property Name
Topological Polar Surface Area
Property Value
42.9 A^2
Property Name
Heavy Atom Count
Property Value
9
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
83.1
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