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CID 39335213

PubChem CID
39335213
Structure
CID 39335213_small.png
Molecular Formula
Status
Non-live
Molecular Weight
238.30 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39335213.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-1-(3,4-dimethoxyphenyl)-3-methyl-1-oxobutan-2-yl]azanium

2.1.2 InChI

InChI=1S/C13H19NO3/c1-8(2)12(14)13(15)9-5-6-10(16-3)11(7-9)17-4/h5-8,12H,14H2,1-4H3/p+1/t12-/m0/s1

2.1.3 InChIKey

OIBCHCMYWZTBPT-LBPRGKRZSA-O

2.1.4 SMILES

CC(C)[C@@H](C(=O)C1=CC(=C(C=C1)OC)OC)[NH3+]

2.2 Molecular Formula

C13H20NO3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
238.30 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
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
238.14431850 g/mol
Property Name
Monoisotopic Mass
Property Value
238.14431850 g/mol
Property Name
Topological Polar Surface Area
Property Value
63.2 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
255
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