Molecule

ID:32637

General Information
Structure
MolImage
Molecular Formula
C₆H₇BBrNO₂
Molecular Mass
215.84028
Exact Mass
214.97532087
Charge
0
InChI
InChI=1S/C6H7BBrNO2/c1-4-2-5(7(10)11)3-9-6(4)8/h2-3,10-11H,1H3
InChIKey
IPCXBKSYMWZLBR-UHFFFAOYSA-N
Canonic Smiles
OB(c1cnc(c(c1)C)Br)O
Isomeric Smiles
c1(c(cc(cn1)B(O)O)C)Br
Calculated Properties
JChem
Acid pKa
8.375843
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9838178
LogD (pH = 7.4)
1.9409779
Log P
1.9844
Molar Refractivity
41.9528
Polarizability
17.367876
Polar Surface Area
53.35
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