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CID 39079248

PubChem CID
39079248
Structure
CID 39079248_small.png
Molecular Formula
Status
Non-live
Molecular Weight
301.2 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39079248.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-4-(2,4-dichlorophenyl)-5-methylthiophene-3-carboxylate

2.1.2 InChI

InChI=1S/C12H9Cl2NO2S/c1-5-9(10(12(16)17)11(15)18-5)7-3-2-6(13)4-8(7)14/h2-4H,15H2,1H3,(H,16,17)/p-1

2.1.3 InChIKey

KVVHIQFECJZKPR-UHFFFAOYSA-M

2.1.4 SMILES

CC1=C(C(=C(S1)N)C(=O)[O-])C2=C(C=C(C=C2)Cl)Cl

2.2 Molecular Formula

C12H8Cl2NO2S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
301.2 g/mol
Property Name
XLogP3-AA
Property Value
5.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
299.9652801 g/mol
Property Name
Monoisotopic Mass
Property Value
299.9652801 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.4 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
326
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