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CID 21761174

PubChem CID
21761174
Structure
CID 21761174_small.png
Molecular Formula
Status
Non-live
Molecular Weight
138.50 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21761174.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

propanedioate;hydrochloride

2.1.2 InChI

InChI=1S/C3H4O4.ClH/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);1H/p-2

2.1.3 InChIKey

SNBDGFZQPKCZTO-UHFFFAOYSA-L

2.1.4 SMILES

C(C(=O)[O-])C(=O)[O-].Cl

2.2 Molecular Formula

C3H3ClO4-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
138.50 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
137.9719863 g/mol
Property Name
Monoisotopic Mass
Property Value
137.9719863 g/mol
Property Name
Topological Polar Surface Area
Property Value
80.3A^2
Property Name
Heavy Atom Count
Property Value
8
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
72.1
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS