Molecule

ID:81871

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)5(12)4-6(13)8(9,10)11/h6,13H,4H2,1-3H3
InChIKey
FQGPSSYHVXSBCF-UHFFFAOYSA-N
Canonic Smiles
OC(C(Cl)(Cl)Cl)CC(=O)C(C)(C)C
Isomeric Smiles
O=C(CC(C(Cl)(Cl)Cl)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
12.228474
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.960504
LogD (pH = 7.4)
2.9604976
Log P
2.960504
Molar Refractivity
55.9235
Polarizability
21.858103
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation