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CID 19016949

PubChem CID
19016949
Structure
CID 19016949_small.png
Molecular Formula
Status
Non-live
Molecular Weight
297.2 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 19016949.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

dichloromethane;ethyl acetate;methanol;toluene

2.1.2 InChI

InChI=1S/C7H8.C4H8O2.CH2Cl2.CH4O/c1-7-5-3-2-4-6-7;1-3-6-4(2)5;2-1-3;1-2/h2-6H,1H3;3H2,1-2H3;1H2;2H,1H3

2.1.3 InChIKey

BKPKRFWKCHPWPZ-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
CCOC(=O)C.CC1=CC=CC=C1.CO.C(Cl)Cl

2.2 Molecular Formula

C13H22Cl2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
297.2 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
296.0945999 g/mol
Property Name
Monoisotopic Mass
Property Value
296.0945999 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.5A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
96.3
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
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS