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CID 545051

PubChem CID
545051
Structure
CID 545051_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
91.13 g/mol
Dates
  • Create:
    2005-03-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 545051.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C7H7/c1-2-6-4-5-7(6)3-1/h1-3H,4-5H2/q-5

2.1.2 InChIKey

MHACYCXECPJQFM-UHFFFAOYSA-N

2.1.3 SMILES

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

2.2 Molecular Formula

C7H7-5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
91.13 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
91.0547752233 g/mol
Property Name
Monoisotopic Mass
Property Value
91.0547752233 g/mol
Property Name
Topological Polar Surface Area
Property Value
0 A^2
Property Name
Heavy Atom Count
Property Value
7
Property Name
Formal Charge
Property Value
-5
Property Name
Complexity
Property Value
66.1
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