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CID 71300496

PubChem CID
71300496
Structure
CID 71300496_small.png
Molecular Formula
Status
Non-live
Molecular Weight
421.35 g/mol
Dates
  • Create:
    2013-04-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 71300496.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

copper;2-hydroxybenzoic acid;hydrate

2.1.2 InChI

InChI=1S/2C7H6O3.2Cu.H2O/c2*8-6-4-2-1-3-5(6)7(9)10;;;/h2*1-4,8H,(H,9,10);;;1H2

2.1.3 InChIKey

IKCILQPUIKYRLM-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C(C(=C1)C(=O)O)O.C1=CC=C(C(=C1)C(=O)O)O.O.[Cu].[Cu]

2.2 Molecular Formula

C14H14Cu2O7

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
421.35 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
5
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
419.933147 g/mol
Property Name
Monoisotopic Mass
Property Value
419.933147 g/mol
Property Name
Topological Polar Surface Area
Property Value
116 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
341
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
5
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS