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CID 600116

PubChem CID
600116
Structure
CID 600116_small.png
Molecular Formula
Status
Non-live
Molecular Weight
120.19 g/mol
Dates
  • Create:
    2005-03-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 600116.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3,3a,4,5,6,7,7a-octahydro-1H-indene-4,5,6,7-tetraide

2.1.2 InChI

InChI=1S/C9H12/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5,8-9H,3,6-7H2/q-4

2.1.3 InChIKey

FDEGIJUHYFRNPA-UHFFFAOYSA-N

2.1.4 SMILES

C1CC2[CH-][CH-][CH-][CH-]C2C1

2.2 Molecular Formula

C9H12-4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
120.19 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
120.093900383 g/mol
Property Name
Monoisotopic Mass
Property Value
120.093900383 g/mol
Property Name
Topological Polar Surface Area
Property Value
0 A^2
Property Name
Heavy Atom Count
Property Value
9
Property Name
Formal Charge
Property Value
-4
Property Name
Complexity
Property Value
84.2
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
2
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