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CID 40817976

PubChem CID
40817976
Structure
CID 40817976_small.png
Molecular Formula
Status
Non-live
Molecular Weight
246.21 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40817976.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate

2.1.2 InChI

InChI=1S/C13H10FNO3/c14-11-4-2-1-3-9(11)7-15-8-10(13(17)18)5-6-12(15)16/h1-6,8H,7H2,(H,17,18)/p-1

2.1.3 InChIKey

FXGQVTGVJNJRQF-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC=C(C(=C1)CN2C=C(C=CC2=O)C(=O)[O-])F

2.2 Molecular Formula

C13H9FNO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
246.21 g/mol
Property Name
XLogP3-AA
Property Value
1.9
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
2
Property Name
Exact Mass
Property Value
246.05664631 g/mol
Property Name
Monoisotopic Mass
Property Value
246.05664631 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
411
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