Molecule

ID:32646

General Information
Structure
MolImage
Molecular Formula
C₇H₇BBrFO₂
Molecular Mass
232.8426832
Exact Mass
231.97065008
Charge
0
InChI
InChI=1S/C7H7BBrFO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
InChIKey
NJHQHIZZGJAIAE-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(Br)ccc(c1F)C)O
Isomeric Smiles
c1(c(ccc(c1F)C)Br)B(O)O
Calculated Properties
JChem
Acid pKa
7.9568257
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.036794
LogD (pH = 7.4)
2.9323993
Log P
3.0383
Molar Refractivity
43.4839
Polarizability
17.971395
Polar Surface Area
40.46
Rotatable Bonds
1
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