Molecule

ID:98472

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂F₂O₄
Molecular Mass
222.1859864
Exact Mass
222.0703653
Charge
0
InChI
InChI=1S/C9H12F2O4/c1-3-14-5-6(7(12)8(10)11)9(13)15-4-2/h5,8H,3-4H2,1-2H3
InChIKey
KDVPGBVZKTVEIS-UHFFFAOYSA-N
Canonic Smiles
CCO/C=C(\C(=O)C(F)F)/C(=O)OCC
Isomeric Smiles
O=C(/C(=C\OCC)/C(=O)OCC)C(F)F
Calculated Properties
JChem
Acid pKa
12.066654
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.479748
LogD (pH = 7.4)
1.4797387
Log P
1.4797481
Molar Refractivity
48.0508
Polarizability
18.33601
Polar Surface Area
52.6
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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