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CID 39368138

PubChem CID
39368138
Structure
CID 39368138_small.png
Molecular Formula
Status
Non-live
Molecular Weight
270.34 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39368138.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-3-(2,3-dimethoxyphenoxy)-2-hydroxypropyl]-propylazanium

2.1.2 InChI

InChI=1S/C14H23NO4/c1-4-8-15-9-11(16)10-19-13-7-5-6-12(17-2)14(13)18-3/h5-7,11,15-16H,4,8-10H2,1-3H3/p+1/t11-/m1/s1

2.1.3 InChIKey

MBDIXAFNZAFCDG-LLVKDONJSA-O

2.1.4 SMILES

CCC[NH2+]C[C@H](COC1=CC=CC(=C1OC)OC)O

2.2 Molecular Formula

C14H24NO4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
270.34 g/mol
Property Name
XLogP3
Property Value
1.8
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
9
Property Name
Exact Mass
Property Value
270.17053325 g/mol
Property Name
Monoisotopic Mass
Property Value
270.17053325 g/mol
Property Name
Topological Polar Surface Area
Property Value
64.5 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
227
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