Molecule

ID:94965

General Information
Structure
MolImage
Molecular Formula
C₄H₃BrF₆O
Molecular Mass
260.9604392
Exact Mass
259.92714604
Charge
0
InChI
InChI=1S/C4H3BrF6O/c5-1-2(12,3(6,7)8)4(9,10)11/h12H,1H2
InChIKey
XMGSMOCOWOKNNK-UHFFFAOYSA-N
Canonic Smiles
BrCC(C(F)(F)F)(C(F)(F)F)O
Isomeric Smiles
OC(C(F)(F)F)(C(F)(F)F)CBr
Calculated Properties
JChem
Acid pKa
7.574523
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.221497
LogD (pH = 7.4)
2.0029507
Log P
2.2251363
Molar Refractivity
31.0481
Polarizability
11.9541855
Polar Surface Area
20.23
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