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CID 39390214

PubChem CID
39390214
Structure
CID 39390214_small.png
Molecular Formula
Status
Non-live
Molecular Weight
289.32 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39390214.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[N-[(4-fluorophenyl)methyl]-4-methoxyanilino]-2-oxoethyl]azanium

2.1.2 InChI

InChI=1S/C16H17FN2O2/c1-21-15-8-6-14(7-9-15)19(16(20)10-18)11-12-2-4-13(17)5-3-12/h2-9H,10-11,18H2,1H3/p+1

2.1.3 InChIKey

PYZCJXOEBSCAFQ-UHFFFAOYSA-O

2.1.4 SMILES

COC1=CC=C(C=C1)N(CC2=CC=C(C=C2)F)C(=O)C[NH3+]

2.2 Molecular Formula

C16H18FN2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
289.32 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
289.13523098 g/mol
Property Name
Monoisotopic Mass
Property Value
289.13523098 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.2 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
324
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