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CID 57428141

PubChem CID
57428141
Structure
CID 57428141_small.png
Molecular Formula
Status
Non-live
Molecular Weight
159.16 g/mol
Dates
  • Create:
    2012-08-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 57428141.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C10H7O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-5H,6H2

2.1.2 InChIKey

DODJEEGQSRWAAG-UHFFFAOYSA-N

2.1.3 SMILES

C1C(=O)[CH]C2=CC=CC=C2C1=O

2.2 Molecular Formula

C10H7O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
159.16 g/mol
Property Name
XLogP3-AA
Property Value
1.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
159.044604462 g/mol
Property Name
Monoisotopic Mass
Property Value
159.044604462 g/mol
Property Name
Topological Polar Surface Area
Property Value
34.1A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
220
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