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CID 30061065

PubChem CID
30061065
Structure
CID 30061065_small.png
Molecular Formula
Status
Non-live
Molecular Weight
282.38 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30061065.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(3-amino-4-fluoroanilino)-3-oxopropyl]-dipropylazanium

2.1.2 InChI

InChI=1S/C15H24FN3O/c1-3-8-19(9-4-2)10-7-15(20)18-12-5-6-13(16)14(17)11-12/h5-6,11H,3-4,7-10,17H2,1-2H3,(H,18,20)/p+1

2.1.3 InChIKey

RZNDYBONMHHMCQ-UHFFFAOYSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C15H25FN3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
282.38 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
282.19816559 g/mol
Property Name
Monoisotopic Mass
Property Value
282.19816559 g/mol
Property Name
Topological Polar Surface Area
Property Value
59.6 A^2
Property Name
Heavy Atom Count
Property Value
20
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