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CID 28604570

PubChem CID
28604570
Structure
CID 28604570_small.png
Molecular Formula
Status
Non-live
Molecular Weight
205.16 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28604570.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-fluoro-4-pyrazol-1-ylbenzoate

2.1.2 InChI

InChI=1S/C10H7FN2O2/c11-8-6-7(10(14)15)2-3-9(8)13-5-1-4-12-13/h1-6H,(H,14,15)/p-1

2.1.3 InChIKey

GMPXSUOBBQQHAC-UHFFFAOYSA-M

2.1.4 SMILES

C1=CN(N=C1)C2=C(C=C(C=C2)C(=O)[O-])F

2.2 Molecular Formula

C10H6FN2O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
205.16 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
205.04133060 g/mol
Property Name
Monoisotopic Mass
Property Value
205.04133060 g/mol
Property Name
Topological Polar Surface Area
Property Value
58 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
244
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