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CID 40630551

PubChem CID
40630551
Structure
CID 40630551_small.png
Molecular Formula
Status
Non-live
Molecular Weight
163.24 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40630551.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[(3R)-pyrrolidin-1-ium-3-yl]methyl]pyridine

2.1.2 InChI

InChI=1S/C10H14N2/c1-2-9(7-11-4-1)6-10-3-5-12-8-10/h1-2,4,7,10,12H,3,5-6,8H2/p+1/t10-/m0/s1

2.1.3 InChIKey

KZXRUDMXYZAZKU-JTQLQIEISA-O

2.1.4 SMILES

C1C[NH2+]C[C@@H]1CC2=CN=CC=C2

2.2 Molecular Formula

C10H15N2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
163.24 g/mol
Property Name
XLogP3-AA
Property Value
1.1
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
2
Property Name
Exact Mass
Property Value
163.123523487 g/mol
Property Name
Monoisotopic Mass
Property Value
163.123523487 g/mol
Property Name
Topological Polar Surface Area
Property Value
29.5 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
136
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