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CID 28204322

PubChem CID
28204322
Structure
CID 28204322_small.png
Molecular Formula
Status
Non-live
Molecular Weight
289.08 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28204322.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(5-bromo-2-fluorobenzoyl)-methylamino]acetate

2.1.2 InChI

InChI=1S/C10H9BrFNO3/c1-13(5-9(14)15)10(16)7-4-6(11)2-3-8(7)12/h2-4H,5H2,1H3,(H,14,15)/p-1

2.1.3 InChIKey

QILVWSASBPULTD-UHFFFAOYSA-M

2.1.4 SMILES

CN(CC(=O)[O-])C(=O)C1=C(C=CC(=C1)Br)F

2.2 Molecular Formula

C10H8BrFNO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
289.08 g/mol
Property Name
XLogP3-AA
Property Value
2.4
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
287.96716 g/mol
Property Name
Monoisotopic Mass
Property Value
287.96716 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
282
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