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CID 45039461

PubChem CID
45039461
Structure
CID 45039461_small.png
Molecular Formula
Status
Non-live
Molecular Weight
187.21 g/mol
Dates
  • Create:
    2010-03-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45039461.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1,2-trideuterio-2-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol

2.1.2 InChI

InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/i5D2,8D

2.1.3 InChIKey

FBWPWWWZWKPJFL-VWTWQGAWSA-N

2.1.4 SMILES

[2H]C([2H])(C([2H])(C1=CC(=C(C=C1)O)OC)O)O

2.2 Molecular Formula

C9H12O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
187.21 g/mol
Property Name
XLogP3
Property Value
-0.7
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
187.09238910 g/mol
Property Name
Monoisotopic Mass
Property Value
187.09238910 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.9 A^2
Property Name
Heavy Atom Count
Property Value
13
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
151
Property Name
Isotope Atom Count
Property Value
3
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS