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CID 45147463

PubChem CID
45147463
Structure
CID 45147463_small.png
Molecular Formula
Status
Non-live
Molecular Weight
258.36 g/mol
Dates
  • Create:
    2010-04-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45147463.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenylpropan-1-one

2.1.2 InChI

InChI=1S/C16H22N2O/c19-16(9-8-14-5-2-1-3-6-14)18-12-11-17-10-4-7-15(17)13-18/h1-3,5-6,15H,4,7-13H2

2.1.3 InChIKey

FFKPHTVWVJUJNF-UHFFFAOYSA-N

2.1.4 SMILES

C1CC2CN(CCN2C1)C(=O)CCC3=CC=CC=C3

2.2 Molecular Formula

C16H22N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
258.36 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
258.173213330 g/mol
Property Name
Monoisotopic Mass
Property Value
258.173213330 g/mol
Property Name
Topological Polar Surface Area
Property Value
23.6 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
312
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