Molecule

ID:94907

General Information
Structure
MolImage
Molecular Formula
C₅H₅Br₂F₃O₂
Molecular Mass
313.8952096
Exact Mass
311.86083806
Charge
0
InChI
InChI=1S/C5H5Br2F3O2/c1-4(7,5(8,9)10)2(6)3(11)12/h2H,1H3,(H,11,12)
InChIKey
VXYLFCNIZVCLAV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(F)(F)F)(Br)C)Br
Isomeric Smiles
O=C(O)C(C(C(F)(F)F)(C)Br)Br
Calculated Properties
JChem
Acid pKa
2.4188251
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.092332944
LogD (pH = 7.4)
-0.6575135
Log P
2.8568747
Molar Refractivity
42.211
Polarizability
16.69969
Polar Surface Area
37.3
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