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CID 40466545

PubChem CID
40466545
Structure
CID 40466545_small.png
Molecular Formula
Status
Non-live
Molecular Weight
265.30 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40466545.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate

2.1.2 InChI

InChI=1S/C14H19NO4/c1-19-13-8-10(2-3-12(13)16)9-15-6-4-11(5-7-15)14(17)18/h2-3,8,11,16H,4-7,9H2,1H3,(H,17,18)

2.1.3 InChIKey

LFOOJYIOIJUJNA-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=CC(=C1)C[NH+]2CCC(CC2)C(=O)[O-])O

2.2 Molecular Formula

C14H19NO4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
265.30 g/mol
Property Name
XLogP3-AA
Property Value
-0.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
265.13140809 g/mol
Property Name
Monoisotopic Mass
Property Value
265.13140809 g/mol
Property Name
Topological Polar Surface Area
Property Value
74 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
296
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