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CID 604356

PubChem CID
604356
Structure
CID 604356_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
349.5 g/mol
Dates
  • Create:
    2005-03-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 604356.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C12H18.C10H15.Cr/c1-9-10(2)12-6-4-3-5-11(9)7-8-12;1-6-7(2)9(4)10(5)8(6)3;/h5-6,11-12H,3-4,7-8H2,1-2H3;1-5H3;/q-4;-5;

2.1.2 InChIKey

YCRQRVLSOXKRPK-UHFFFAOYSA-N

2.1.3 SMILES

C[C-]1C2CCC([C-]1C)[CH-]CC[CH-]2.C[C-]1[C-]([C-]([C-]([C-]1C)C)C)C.[Cr]

2.2 Molecular Formula

C22H33Cr-9

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.5 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
349.198731 g/mol
Property Name
Monoisotopic Mass
Property Value
349.198731 g/mol
Property Name
Topological Polar Surface Area
Property Value
0 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
-9
Property Name
Complexity
Property Value
276
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
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS