Molecule

ID:95186

General Information
Structure
MolImage
Molecular Formula
C₈H₈BF₃O₄
Molecular Mass
235.9529296
Exact Mass
236.0467738
Charge
0
InChI
InChI=1S/C8H8BF3O4/c1-15-7-3-2-5(16-8(10,11)12)4-6(7)9(13)14/h2-4,13-14H,1H3
InChIKey
PZDNMFGRXYPDJA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1B(O)O)OC(F)(F)F
Isomeric Smiles
O(c1c(cc(cc1)OC(F)(F)F)B(O)O)C
Calculated Properties
JChem
Acid pKa
8.284695
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0688915
LogD (pH = 7.4)
3.016628
Log P
3.0696
Molar Refractivity
40.137
Polarizability
18.145819
Polar Surface Area
58.92
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