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CID 47313015

PubChem CID
47313015
Structure
CID 47313015_small.png
Molecular Formula
Status
Non-live
Molecular Weight
283.29 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47313015.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1,4-dioxan-2-ylmethyl)-3-(4-fluorophenoxy)propanamide

2.1.2 InChI

InChI=1S/C14H18FNO4/c15-11-1-3-12(4-2-11)19-6-5-14(17)16-9-13-10-18-7-8-20-13/h1-4,13H,5-10H2,(H,16,17)

2.1.3 InChIKey

VQCLMVRWOOOCIK-UHFFFAOYSA-N

2.1.4 SMILES

C1COC(CO1)CNC(=O)CCOC2=CC=C(C=C2)F

2.2 Molecular Formula

C14H18FNO4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
283.29 g/mol
Property Name
XLogP3-AA
Property Value
0.8
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
6
Property Name
Exact Mass
Property Value
283.12198622 g/mol
Property Name
Monoisotopic Mass
Property Value
283.12198622 g/mol
Property Name
Topological Polar Surface Area
Property Value
56.8 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
295
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
1
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