Molecule

ID:98283

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃O₄
Molecular Mass
222.1181096
Exact Mass
222.0139933
Charge
0
InChI
InChI=1S/C8H5F3O4/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)
InChIKey
HNYMLXYADOZCNY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1O)OC(F)(F)F
Isomeric Smiles
O(c1cc(c(cc1)O)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.4942534
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.51594925
LogD (pH = 7.4)
-0.10321106
Log P
3.408375
Molar Refractivity
38.3654
Polarizability
15.578216
Polar Surface Area
66.76
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