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CID 28387237

PubChem CID
28387237
Structure
CID 28387237_small.png
Molecular Formula
Status
Non-live
Molecular Weight
169.24 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28387237.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-cyanoethyl-methyl-[[(2R)-oxolan-2-yl]methyl]azanium

2.1.2 InChI

InChI=1S/C9H16N2O/c1-11(6-3-5-10)8-9-4-2-7-12-9/h9H,2-4,6-8H2,1H3/p+1/t9-/m1/s1

2.1.3 InChIKey

FINSXNPFMXMOAM-SECBINFHSA-O

2.1.4 SMILES

C[NH+](CCC#N)C[C@H]1CCCO1

2.2 Molecular Formula

C9H17N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
169.24 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
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
169.134088170 g/mol
Property Name
Monoisotopic Mass
Property Value
169.134088170 g/mol
Property Name
Topological Polar Surface Area
Property Value
37.5 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
173
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