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CID 26192063

PubChem CID
26192063
Structure
CID 26192063_small.png
Molecular Formula
Status
Non-live
Molecular Weight
233.11 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26192063.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-(3,4-dichlorophenoxy)pyrrolidin-1-ium

2.1.2 InChI

InChI=1S/C10H11Cl2NO/c11-9-2-1-7(5-10(9)12)14-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6H2/p+1/t8-/m0/s1

2.1.3 InChIKey

ZRYMANOGJMYQPM-QMMMGPOBSA-O

2.1.4 SMILES

C1C[NH2+]C[C@H]1OC2=CC(=C(C=C2)Cl)Cl

2.2 Molecular Formula

C10H12Cl2NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
233.11 g/mol
Property Name
XLogP3-AA
Property Value
2.9
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
232.0295944 g/mol
Property Name
Monoisotopic Mass
Property Value
232.0295944 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
191
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