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CID 28386243

PubChem CID
28386243
Structure
CID 28386243_small.png
Molecular Formula
Status
Non-live
Molecular Weight
279.33 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28386243.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(5-amino-2-fluoroanilino)-4-oxobutyl]-(2-cyanoethyl)-methylazanium

2.1.2 InChI

InChI=1S/C14H19FN4O/c1-19(9-3-7-16)8-2-4-14(20)18-13-10-11(17)5-6-12(13)15/h5-6,10H,2-4,8-9,17H2,1H3,(H,18,20)/p+1

2.1.3 InChIKey

KVUVFFPZWOWAIC-UHFFFAOYSA-O

2.1.4 SMILES

C[NH+](CCCC(=O)NC1=C(C=CC(=C1)N)F)CCC#N

2.2 Molecular Formula

C14H20FN4O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.33 g/mol
Property Name
XLogP3-AA
Property Value
0.5
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
279.16211444 g/mol
Property Name
Monoisotopic Mass
Property Value
279.16211444 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.4 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
354
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