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CID 28605671

PubChem CID
28605671
Structure
CID 28605671_small.png
Molecular Formula
Status
Non-live
Molecular Weight
264.25 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28605671.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(4-phenylphenyl)-1,2-oxazole-3-carboxylate

2.1.2 InChI

InChI=1S/C16H11NO3/c18-16(19)14-10-15(20-17-14)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H,18,19)/p-1

2.1.3 InChIKey

BNXVUFWYOPFLPL-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=NO3)C(=O)[O-]

2.2 Molecular Formula

C16H10NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
264.25 g/mol
Property Name
XLogP3
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
264.066068181 g/mol
Property Name
Monoisotopic Mass
Property Value
264.066068181 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.2 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
327
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