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CID 39349170

PubChem CID
39349170
Structure
CID 39349170_small.png
Molecular Formula
Status
Non-live
Molecular Weight
246.28 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39349170.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-1-(2-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethanol

2.1.2 InChI

InChI=1S/C14H15FN2O/c15-13-7-2-1-6-12(13)14(18)10-16-9-11-5-3-4-8-17-11/h1-8,14,16,18H,9-10H2/t14-/m1/s1

2.1.3 InChIKey

YEKJKMCWFMNFBF-CQSZACIVSA-N

2.1.4 SMILES

C1=CC=C(C(=C1)[C@@H](CNCC2=CC=CC=N2)O)F

2.2 Molecular Formula

C14H15FN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
246.28 g/mol
Property Name
XLogP3-AA
Property Value
1.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
246.11684127 g/mol
Property Name
Monoisotopic Mass
Property Value
246.11684127 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.2 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
240
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