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CID 26597690

PubChem CID
26597690
Structure
CID 26597690_small.png
Molecular Formula
Status
Non-live
Molecular Weight
327.34 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26597690.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxylate

2.1.2 InChI

InChI=1S/C13H16N2O6S/c1-22(20,21)10-2-3-11(12(8-10)15(18)19)14-6-4-9(5-7-14)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)/p-1

2.1.3 InChIKey

JBCMVXATWYBDHW-UHFFFAOYSA-M

2.1.4 SMILES

CS(=O)(=O)C1=CC(=C(C=C1)N2CCC(CC2)C(=O)[O-])[N+](=O)[O-]

2.2 Molecular Formula

C13H15N2O6S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
327.34 g/mol
Property Name
XLogP3-AA
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
327.06508238 g/mol
Property Name
Monoisotopic Mass
Property Value
327.06508238 g/mol
Property Name
Topological Polar Surface Area
Property Value
132 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
524
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