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CID 39356331

PubChem CID
39356331
Structure
CID 39356331_small.png
Molecular Formula
Status
Non-live
Molecular Weight
254.32 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39356331.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclopentyl-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]azanium

2.1.2 InChI

InChI=1S/C14H20FNO2/c15-13-7-3-4-8-14(13)18-10-12(17)9-16-11-5-1-2-6-11/h3-4,7-8,11-12,16-17H,1-2,5-6,9-10H2/p+1/t12-/m0/s1

2.1.3 InChIKey

BXFIYARLJQLAAJ-LBPRGKRZSA-O

2.1.4 SMILES

C1CCC(C1)[NH2+]C[C@@H](COC2=CC=CC=C2F)O

2.2 Molecular Formula

C14H21FNO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
254.32 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
254.15563207 g/mol
Property Name
Monoisotopic Mass
Property Value
254.15563207 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
234
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