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CID 28267523

PubChem CID
28267523
Structure
CID 28267523_small.png
Molecular Formula
Status
Non-live
Molecular Weight
154.20 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28267523.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-2-(4-fluorophenyl)propyl]azanium

2.1.2 InChI

InChI=1S/C9H12FN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3/p+1/t7-/m1/s1

2.1.3 InChIKey

YRBRJLWZJHRXBG-SSDOTTSWSA-O

2.1.4 SMILES

C[C@H](C[NH3+])C1=CC=C(C=C1)F

2.2 Molecular Formula

C9H13FN+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
154.20 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
154.103202581 g/mol
Property Name
Monoisotopic Mass
Property Value
154.103202581 g/mol
Property Name
Topological Polar Surface Area
Property Value
27.6 A^2
Property Name
Heavy Atom Count
Property Value
11
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
108
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