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CID 28801203

PubChem CID
28801203
Structure
CID 28801203_small.png
Molecular Formula
Status
Non-live
Molecular Weight
261.38 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28801203.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-3-(azocan-1-yl)-3-oxo-1-phenylpropyl]azanium

2.1.2 InChI

InChI=1S/C16H24N2O/c17-15(14-9-5-4-6-10-14)13-16(19)18-11-7-2-1-3-8-12-18/h4-6,9-10,15H,1-3,7-8,11-13,17H2/p+1/t15-/m0/s1

2.1.3 InChIKey

FBFXFRFVCMJGGM-HNNXBMFYSA-O

2.1.4 SMILES

C1CCCN(CCC1)C(=O)C[C@@H](C2=CC=CC=C2)[NH3+]

2.2 Molecular Formula

C16H25N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
261.38 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
261.196688425 g/mol
Property Name
Monoisotopic Mass
Property Value
261.196688425 g/mol
Property Name
Topological Polar Surface Area
Property Value
48 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
266
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