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CID 7174622

PubChem CID
7174622
Structure
CID 7174622_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
204.16 g/mol
Dates
  • Create:
    2006-07-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 7174622.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(3-hydroxyphenyl)-1,2-oxazole-3-carboxylate

2.1.2 InChI

InChI=1S/C10H7NO4/c12-7-3-1-2-6(4-7)9-5-8(10(13)14)11-15-9/h1-5,12H,(H,13,14)/p-1

2.1.3 InChIKey

ISLIVLUJZHTSRK-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC(=CC(=C1)O)C2=CC(=NO2)C(=O)[O-]

2.2 Molecular Formula

C10H6NO4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
204.16 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
204.02968267 g/mol
Property Name
Monoisotopic Mass
Property Value
204.02968267 g/mol
Property Name
Topological Polar Surface Area
Property Value
86.4 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
240
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