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CID 39375862

PubChem CID
39375862
Structure
CID 39375862_small.png
Molecular Formula
Status
Non-live
Molecular Weight
275.70 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39375862.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[3-(2-chlorophenyl)phenoxy]propanoate

2.1.2 InChI

InChI=1S/C15H13ClO3/c1-10(15(17)18)19-12-6-4-5-11(9-12)13-7-2-3-8-14(13)16/h2-10H,1H3,(H,17,18)/p-1/t10-/m0/s1

2.1.3 InChIKey

XHJFBYFFGVCNGK-JTQLQIEISA-M

2.1.4 SMILES

C[C@@H](C(=O)[O-])OC1=CC=CC(=C1)C2=CC=CC=C2Cl

2.2 Molecular Formula

C15H12ClO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
275.70 g/mol
Property Name
XLogP3
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
275.0474969 g/mol
Property Name
Monoisotopic Mass
Property Value
275.0474969 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
302
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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