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CID 39369288

PubChem CID
39369288
Structure
CID 39369288_small.png
Molecular Formula
Status
Non-live
Molecular Weight
270.77 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39369288.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-(4-chlorophenoxy)propyl]piperidin-1-ium-4-ol

2.1.2 InChI

InChI=1S/C14H20ClNO2/c15-12-2-4-14(5-3-12)18-11-1-8-16-9-6-13(17)7-10-16/h2-5,13,17H,1,6-11H2/p+1

2.1.3 InChIKey

YHMSXOINLQLSDZ-UHFFFAOYSA-O

2.1.4 SMILES

C1C[NH+](CCC1O)CCCOC2=CC=C(C=C2)Cl

2.2 Molecular Formula

C14H21ClNO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
270.77 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
270.1260816 g/mol
Property Name
Monoisotopic Mass
Property Value
270.1260816 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.9 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
224
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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