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CID 54750772

PubChem CID
54750772
Structure
CID 54750772_small.png
Molecular Formula
Status
Non-live
Molecular Weight
207.20 g/mol
Dates
  • Create:
    2011-12-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 54750772.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(E)-2-carboxyethenyl]-6-ethoxyphenolate

2.1.2 InChI

InChI=1S/C11H12O4/c1-2-15-9-5-3-4-8(11(9)14)6-7-10(12)13/h3-7,14H,2H2,1H3,(H,12,13)/p-1/b7-6+

2.1.3 InChIKey

OOGRBIGZYJCACP-VOTSOKGWSA-M

2.1.4 SMILES

CCOC1=CC=CC(=C1[O-])/C=C/C(=O)O

2.2 Molecular Formula

C11H11O4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
207.20 g/mol
Property Name
XLogP3-AA
Property Value
2.5
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
4
Property Name
Exact Mass
Property Value
207.06573383 g/mol
Property Name
Monoisotopic Mass
Property Value
207.06573383 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.6 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
237
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
1
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