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CID 49451531

PubChem CID
49451531
Structure
CID 49451531_small.png
Molecular Formula
Status
Non-live
Molecular Weight
289.15 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 49451531.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxamide

2.1.2 InChI

InChI=1S/C12H14Cl2N2O2/c13-9-2-1-8(5-10(9)14)6-16-3-4-18-11(7-16)12(15)17/h1-2,5,11H,3-4,6-7H2,(H2,15,17)

2.1.3 InChIKey

YFAIIZUAXNWWMX-UHFFFAOYSA-N

2.1.4 SMILES

C1COC(CN1CC2=CC(=C(C=C2)Cl)Cl)C(=O)N

2.2 Molecular Formula

C12H14Cl2N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
289.15 g/mol
Property Name
XLogP3-AA
Property Value
1.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
288.0432331 g/mol
Property Name
Monoisotopic Mass
Property Value
288.0432331 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.6 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
304
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
1
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