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CID 39382731

PubChem CID
39382731
Structure
CID 39382731_small.png
Molecular Formula
Status
Non-live
Molecular Weight
283.30 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39382731.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-(3-cyanophenyl)-2-(3-fluoroanilino)propanamide

2.1.2 InChI

InChI=1S/C16H14FN3O/c1-11(19-15-7-3-5-13(17)9-15)16(21)20-14-6-2-4-12(8-14)10-18/h2-9,11,19H,1H3,(H,20,21)/t11-/m0/s1

2.1.3 InChIKey

DMRFTPKXBDVEIZ-NSHDSACASA-N

2.1.4 SMILES

C[C@@H](C(=O)NC1=CC=CC(=C1)C#N)NC2=CC(=CC=C2)F

2.2 Molecular Formula

C16H14FN3O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
283.30 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
283.11209024 g/mol
Property Name
Monoisotopic Mass
Property Value
283.11209024 g/mol
Property Name
Topological Polar Surface Area
Property Value
64.9 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
406
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