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CID 42255653

PubChem CID
42255653
Structure
CID 42255653_small.png
Molecular Formula
Status
Non-live
Molecular Weight
256.22 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42255653.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate

2.1.2 InChI

InChI=1S/C12H13F2NO3/c1-6(2)10(12(17)18)15-11(16)7-3-4-8(13)9(14)5-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/p-1/t10-/m1/s1

2.1.3 InChIKey

RKERKOYGZSYBPA-SNVBAGLBSA-M

2.1.4 SMILES

CC(C)[C@H](C(=O)[O-])NC(=O)C1=CC(=C(C=C1)F)F

2.2 Molecular Formula

C12H12F2NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
256.22 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
256.07852457 g/mol
Property Name
Monoisotopic Mass
Property Value
256.07852457 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.2 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
317
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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