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CID 40510074

PubChem CID
40510074
Structure
CID 40510074_small.png
Molecular Formula
Status
Non-live
Molecular Weight
247.74 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40510074.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3R)-3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]azanium

2.1.2 InChI

InChI=1S/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2/p+1/t13-/m1/s1

2.1.3 InChIKey

FNBHBFPBGUXPRF-CYBMUJFWSA-O

2.1.4 SMILES

C1=CC=NC(=C1)[C@H](CC[NH3+])C2=CC=C(C=C2)Cl

2.2 Molecular Formula

C14H16ClN2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
247.74 g/mol
Property Name
XLogP3
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
247.1002012 g/mol
Property Name
Monoisotopic Mass
Property Value
247.1002012 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.5 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
214
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