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CID 67505656

PubChem CID
67505656
Structure
CID 67505656_small.png
Molecular Formula
Status
Non-live
Molecular Weight
195.22 g/mol
Dates
  • Create:
    2012-11-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 67505656.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C5H9NO2.H3NO2S/c7-5(8)4-2-1-3-6-4;1-4(2)3/h4,6H,1-3H2,(H,7,8);1H2,(H,2,3)/p-1/t4-;/m0./s1

2.1.2 InChIKey

NRGHUFHJMZZSDE-WCCKRBBISA-M

2.1.3 SMILES

C1C[C@H](NC1)C(=O)O.NS(=O)[O-]

2.2 Molecular Formula

C5H11N2O4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
195.22 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
195.04395301 g/mol
Property Name
Monoisotopic Mass
Property Value
195.04395301 g/mol
Property Name
Topological Polar Surface Area
Property Value
135 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
130
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS