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CID 21896650

PubChem CID
21896650
Structure
CID 21896650_small.png
Molecular Formula
Status
Non-live
Molecular Weight
463.5 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21896650.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;3-[2-[[3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid

2.1.2 InChI

InChI=1S/C25H32N2O5.Na/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29;/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29);/q;+1

2.1.3 InChIKey

WOHSQDNIXPEQAE-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCNC(=O)C1=COC(=N1)C2C3CCC(C2CC4=CC=CC=C4CCC(=O)O)O3.[Na+]

2.2 Molecular Formula

C25H32N2NaO5+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
463.5 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
463.22089141 g/mol
Property Name
Monoisotopic Mass
Property Value
463.22089141 g/mol
Property Name
Topological Polar Surface Area
Property Value
102A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
644
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
4
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS