Molecule

ID:93293

General Information
Structure
Molecular Formula
C₉H₇F₃O₃
Molecular Mass
220.1452896
Exact Mass
220.03472874
Charge
0
InChI
InChI=1S/C9H7F3O3/c1-5(13)7-4-6(2-3-8(7)14)15-9(10,11)12/h2-4,14H,1H3
InChIKey
FYWYHQOZXGAPSF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(ccc1O)OC(F)(F)F
Isomeric Smiles
O=C(c1c(ccc(c1)OC(F)(F)F)O)C
Calculated Properties
JChem
Acid pKa
9.246969
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3083625
LogD (pH = 7.4)
3.3023493
Log P
3.3084395
Molar Refractivity
41.512
Polarizability
16.757513
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