Molecule

ID:15505

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₃
Molecular Mass
220.1452896
Exact Mass
220.03472874
Charge
0
InChI
InChI=1S/C9H5F3O2.H2O/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13;/h1-5H;1H2
InChIKey
XFHIKQUDYLBELB-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1ccc(cc1)C(F)(F)F.O
Isomeric Smiles
C(=O)(C=O)c1ccc(cc1)C(F)(F)F.O
Calculated Properties
JChem
Acid pKa
14.280084
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4984126
LogD (pH = 7.4)
2.4984124
Log P
2.4984126
Molar Refractivity
43.2908
Polarizability
15.447067
Polar Surface Area
34.14
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