Molecule

ID:25716

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₃O₃
Molecular Mass
248.1984496
Exact Mass
248.06602887
Charge
0
InChI
InChI=1S/C11H11F3O3/c1-10(2,9(15)16)17-8-5-3-4-7(6-8)11(12,13)14/h3-6H,1-2H3,(H,15,16)
InChIKey
DRROMOGOGUVQOW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cccc(c1)C(F)(F)F)(C)C
Isomeric Smiles
C(c1cc(OC(C(=O)O)(C)C)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4544997
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1375638
LogD (pH = 7.4)
-0.21554525
Log P
3.1729364
Molar Refractivity
53.7867
Polarizability
20.183142
Polar Surface Area
46.53
Rotatable Bonds
4
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