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CID 545050

PubChem CID
545050
Structure
CID 545050_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
238.11 g/mol
Dates
  • Create:
    2005-03-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 545050.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/2C7H7.Fe/c2*1-2-6-4-5-7(6)3-1;/h2*1-3H,4-5H2;/q2*-5;

2.1.2 InChIKey

OVGBBBYECAXTKJ-UHFFFAOYSA-N

2.1.3 SMILES

C1C[C-]2[C-]1[CH-][CH-][CH-]2.C1C[C-]2[C-]1[CH-][CH-][CH-]2.[Fe]

2.2 Molecular Formula

C14H14Fe-10

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
238.11 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
238.044486 g/mol
Property Name
Monoisotopic Mass
Property Value
238.044486 g/mol
Property Name
Topological Polar Surface Area
Property Value
0 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
-10
Property Name
Complexity
Property Value
160
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
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS