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CID 39079258

PubChem CID
39079258
Structure
CID 39079258_small.png
Molecular Formula
Status
Non-live
Molecular Weight
276.33 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39079258.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-4-(2-methoxy-5-methylphenyl)-5-methylthiophene-3-carboxylate

2.1.2 InChI

InChI=1S/C14H15NO3S/c1-7-4-5-10(18-3)9(6-7)11-8(2)19-13(15)12(11)14(16)17/h4-6H,15H2,1-3H3,(H,16,17)/p-1

2.1.3 InChIKey

LBYLGMVPRQOEIT-UHFFFAOYSA-M

2.1.4 SMILES

CC1=CC(=C(C=C1)OC)C2=C(SC(=C2C(=O)[O-])N)C

2.2 Molecular Formula

C14H14NO3S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
276.33 g/mol
Property Name
XLogP3-AA
Property Value
4.3
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
2
Property Name
Exact Mass
Property Value
276.06943948 g/mol
Property Name
Monoisotopic Mass
Property Value
276.06943948 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
333
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