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CID 39367545

PubChem CID
39367545
Structure
CID 39367545_small.png
Molecular Formula
Status
Non-live
Molecular Weight
270.30 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39367545.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-(2-methoxyethyl)azanium

2.1.2 InChI

InChI=1S/C13H19NO5/c1-16-5-4-14-7-10(15)8-17-11-2-3-12-13(6-11)19-9-18-12/h2-3,6,10,14-15H,4-5,7-9H2,1H3/p+1/t10-/m1/s1

2.1.3 InChIKey

JRRIPEMGWLNQIP-SNVBAGLBSA-O

2.1.4 SMILES

COCC[NH2+]C[C@H](COC1=CC2=C(C=C1)OCO2)O

2.2 Molecular Formula

C13H20NO5+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
270.30 g/mol
Property Name
XLogP3-AA
Property Value
0.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
270.13414774 g/mol
Property Name
Monoisotopic Mass
Property Value
270.13414774 g/mol
Property Name
Topological Polar Surface Area
Property Value
73.8 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
253
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