Molecule

ID:73559

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃Cl₃O₂
Molecular Mass
247.54662
Exact Mass
245.9981127
Charge
0
InChI
InChI=1S/C8H13Cl3O2/c1-7(2,3)13-6(12)4-5-8(9,10)11/h4-5H2,1-3H3
InChIKey
YEMUJFOOIIUEGT-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)CCC(Cl)(Cl)Cl
Isomeric Smiles
O(C(=O)CCC(Cl)(Cl)Cl)C(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9318337
LogD (pH = 7.4)
2.9318337
Log P
2.9318337
Molar Refractivity
55.734
Polarizability
21.921974
Polar Surface Area
26.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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