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CID 22325172

PubChem CID
22325172
Structure
CID 22325172_small.png
Molecular Formula
Status
Non-live
Molecular Weight
159.18 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22325172.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetaldehyde;pyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C5H9NO2.C2H4O/c7-5(8)4-2-1-3-6-4;1-2-3/h4,6H,1-3H2,(H,7,8);2H,1H3

2.1.3 InChIKey

AKZZIDPCPDPUCP-UHFFFAOYSA-N

2.1.4 SMILES

CC=O.C1CC(NC1)C(=O)O

2.2 Molecular Formula

C7H13NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
159.18 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
159.08954328 g/mol
Property Name
Monoisotopic Mass
Property Value
159.08954328 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.4 A^2
Property Name
Heavy Atom Count
Property Value
11
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
113
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
1
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