Molecule

ID:84836

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrO₃
Molecular Mass
233.05926
Exact Mass
231.97350615
Charge
0
InChI
InChI=1S/C8H9BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,10-11H,4H2,1H3
InChIKey
WDVJCYJWJHPFIB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CO)cc(c1O)Br
Isomeric Smiles
Brc1cc(cc(c1O)OC)CO
Calculated Properties
JChem
Acid pKa
8.597494
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5130678
LogD (pH = 7.4)
1.4868976
Log P
1.5134121
Molar Refractivity
48.9408
Polarizability
18.862719
Polar Surface Area
49.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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