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CID 51387536

PubChem CID
51387536
Structure
CID 51387536_small.png
Molecular Formula
Status
Non-live
Molecular Weight
232.21 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51387536.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-ethoxycarbonyl-1,3-oxazol-2-yl)phenolate

2.1.2 InChI

InChI=1S/C12H11NO4/c1-2-16-12(15)10-7-17-11(13-10)8-3-5-9(14)6-4-8/h3-7,14H,2H2,1H3/p-1

2.1.3 InChIKey

XILWQVZWGWQRNU-UHFFFAOYSA-M

2.1.4 SMILES

CCOC(=O)C1=COC(=N1)C2=CC=C(C=C2)[O-]

2.2 Molecular Formula

C12H10NO4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
232.21 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
232.06098280 g/mol
Property Name
Monoisotopic Mass
Property Value
232.06098280 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.4 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
263
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