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CID 40803139

PubChem CID
40803139
Structure
CID 40803139_small.png
Molecular Formula
Status
Non-live
Molecular Weight
183.20 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40803139.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(4-fluoroanilino)-3-oxopropyl]azanium

2.1.2 InChI

InChI=1S/C9H11FN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5-6,11H2,(H,12,13)/p+1

2.1.3 InChIKey

FQNWWWPTOXJNJM-UHFFFAOYSA-O

2.1.4 SMILES

C1=CC(=CC=C1NC(=O)CC[NH3+])F

2.2 Molecular Formula

C9H12FN2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
183.20 g/mol
Property Name
XLogP3
Property Value
1
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
3
Property Name
Exact Mass
Property Value
183.09336617 g/mol
Property Name
Monoisotopic Mass
Property Value
183.09336617 g/mol
Property Name
Topological Polar Surface Area
Property Value
56.7 A^2
Property Name
Heavy Atom Count
Property Value
13
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
167
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