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CID 51691362

PubChem CID
51691362
Structure
CID 51691362_small.png
Molecular Formula
Status
Non-live
Molecular Weight
253.29 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51691362.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(3,4-dimethoxyphenyl)methylazaniumyl]butanoate

2.1.2 InChI

InChI=1S/C13H19NO4/c1-17-11-6-5-10(8-12(11)18-2)9-14-7-3-4-13(15)16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,15,16)

2.1.3 InChIKey

RRTCVCDTYVRHBU-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=C(C=C1)C[NH2+]CCCC(=O)[O-])OC

2.2 Molecular Formula

C13H19NO4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
253.29 g/mol
Property Name
XLogP3
Property Value
-0.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
253.13140809 g/mol
Property Name
Monoisotopic Mass
Property Value
253.13140809 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.2 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
242
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
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS