CID 19016949
PubChem CID
19016949
Structure
Molecular Formula
Status
Non-live
Molecular Weight
297.2 g/mol
Dates
- Create:2007-12-04
Chemical Structure Depiction
dichloromethane;ethyl acetate;methanol;toluene
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
BKPKRFWKCHPWPZ-UHFFFAOYSA-N
Isomeric SMILES
CCOC(=O)C.CC1=CC=CC=C1.CO.C(Cl)Cl
C13H22Cl2O3
Property Name
Property Value
Reference
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
Old substance
Old substance
Old substance
CONTENTS