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CID 42250337

PubChem CID
42250337
Structure
CID 42250337_small.png
Molecular Formula
Status
Non-live
Molecular Weight
255.72 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42250337.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-4-(5-chloro-2-methylphenyl)-5-oxomorpholin-2-yl]methylazanium

2.1.2 InChI

InChI=1S/C12H15ClN2O2/c1-8-2-3-9(13)4-11(8)15-6-10(5-14)17-7-12(15)16/h2-4,10H,5-7,14H2,1H3/p+1/t10-/m1/s1

2.1.3 InChIKey

BGLUVHCZGUUVIC-SNVBAGLBSA-O

2.1.4 SMILES

CC1=C(C=C(C=C1)Cl)N2C[C@H](OCC2=O)C[NH3+]

2.2 Molecular Formula

C12H16ClN2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
255.72 g/mol
Property Name
XLogP3-AA
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
255.0900305 g/mol
Property Name
Monoisotopic Mass
Property Value
255.0900305 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.2 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
288
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