Molecule

ID:57331

General Information
Structure
Molecular Formula
C₅H₅BrF₄O₂
Molecular Mass
252.9896128
Exact Mass
251.94090428
Charge
0
InChI
InChI=1S/C5H5BrF4O2/c6-5(9,10)4(7,8)2-1-3(11)12/h1-2H2,(H,11,12)
InChIKey
OIIFPRVLJLLMOZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(Br)(F)F)(F)F
Isomeric Smiles
BrC(F)(C(CCC(=O)O)(F)F)F
Calculated Properties
JChem
Acid pKa
2.9395282
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5580813
LogD (pH = 7.4)
-1.5220654
Log P
1.9592791
Molar Refractivity
35.3798
Polarizability
13.56434
Polar Surface Area
37.3
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