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CID 27443827

PubChem CID
27443827
Structure
CID 27443827_small.png
Molecular Formula
Status
Non-live
Molecular Weight
248.30 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 27443827.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(1-adamantylamino)-4-oxobut-2-enoate

2.1.2 InChI

InChI=1S/C14H19NO3/c16-12(1-2-13(17)18)15-14-6-9-3-10(7-14)5-11(4-9)8-14/h1-2,9-11H,3-8H2,(H,15,16)(H,17,18)/p-1

2.1.3 InChIKey

PEJLLAYEHDKJKZ-UHFFFAOYSA-M

2.1.4 SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)C=CC(=O)[O-]

2.2 Molecular Formula

C14H18NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
248.30 g/mol
Property Name
XLogP3-AA
Property Value
2.6
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
2
Property Name
Exact Mass
Property Value
248.12866844 g/mol
Property Name
Monoisotopic Mass
Property Value
248.12866844 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.2 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
366
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
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS