CID 45039461
PubChem CID
45039461
Structure
Molecular Formula
Status
Non-live
Molecular Weight
187.21 g/mol
Dates
- Create:2010-03-29
Chemical Structure Depiction
1,1,2-trideuterio-2-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol
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
FBWPWWWZWKPJFL-VWTWQGAWSA-N
[2H]C([2H])(C([2H])(C1=CC(=C(C=C1)O)OC)O)O
C9H12O4
Property Name
Property Value
Reference
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
Old substance
CONTENTS