Molecule

ID:36959

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₃
Molecular Mass
220.1452896
Exact Mass
220.03472874
Charge
0
InChI
InChI=1S/C9H7F3O3/c1-15-7-5(8(13)14)3-2-4-6(7)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey
COVAZHQHYXQLOT-UHFFFAOYSA-N
Canonic Smiles
COc1c(cccc1C(F)(F)F)C(=O)O
Isomeric Smiles
c1cc(c(c(c1)C(=O)O)OC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.5858083
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4419606
LogD (pH = 7.4)
-0.99693346
Log P
2.351006
Molar Refractivity
45.7511
Polarizability
16.594505
Polar Surface Area
46.53
Rotatable Bonds
3
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