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CID 53457081

PubChem CID
53457081
Structure
CID 53457081_small.png
Molecular Formula
Status
Non-live
Molecular Weight
295.4 g/mol
Dates
  • Create:
    2011-10-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53457081.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2,6-dimethylmorpholin-4-ium-4-yl)-N-(2-methylsulfanylphenyl)acetamide

2.1.2 InChI

InChI=1S/C15H22N2O2S/c1-11-8-17(9-12(2)19-11)10-15(18)16-13-6-4-5-7-14(13)20-3/h4-7,11-12H,8-10H2,1-3H3,(H,16,18)/p+1

2.1.3 InChIKey

OQTJZGNFFCWHKU-UHFFFAOYSA-O

2.1.4 SMILES

CC1C[NH+](CC(O1)C)CC(=O)NC2=CC=CC=C2SC

2.2 Molecular Formula

C15H23N2O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
295.4 g/mol
Property Name
XLogP3
Property Value
2.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
295.14802415 g/mol
Property Name
Monoisotopic Mass
Property Value
295.14802415 g/mol
Property Name
Topological Polar Surface Area
Property Value
68.1 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
317
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
2
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