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CID 23128649

PubChem CID
23128649
Structure
CID 23128649_small.png
Molecular Formula
Status
Non-live
Molecular Weight
302.35 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 23128649.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-2-hydroxybenzoic acid;2-(dimethylamino)-3-sulfanylpropanoic acid

2.1.2 InChI

InChI=1S/C7H7NO3.C5H11NO2S/c8-4-1-2-6(9)5(3-4)7(10)11;1-6(2)4(3-9)5(7)8/h1-3,9H,8H2,(H,10,11);4,9H,3H2,1-2H3,(H,7,8)

2.1.3 InChIKey

FMRHCOCHYFXTHZ-UHFFFAOYSA-N

2.1.4 SMILES

CN(C)C(CS)C(=O)O.C1=CC(=C(C=C1N)C(=O)O)O

2.2 Molecular Formula

C12H18N2O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
302.35 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
5
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
302.09364285 g/mol
Property Name
Monoisotopic Mass
Property Value
302.09364285 g/mol
Property Name
Topological Polar Surface Area
Property Value
125 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
265
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
1
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS