Molecule

ID:53529

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃Cl₃O₃
Molecular Mass
311.58882
Exact Mass
309.99302732
Charge
0
InChI
InChI=1S/C12H13Cl3O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15/h5-6H,2-4,7H2,1H3
InChIKey
FNEXNZUHBCBQTI-UHFFFAOYSA-N
Canonic Smiles
CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl
Isomeric Smiles
c1(c(cc(c(c1)Cl)Cl)OCC(=O)OCCCC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.5754848
LogD (pH = 7.4)
4.5754848
Log P
4.5754848
Molar Refractivity
71.6629
Polarizability
28.619303
Polar Surface Area
35.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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