Molecule

ID:75742

General Information
Structure
MolImage
Molecular Formula
C₇H₈BBrO₃
Molecular Mass
230.85162
Exact Mass
229.97498652
Charge
0
InChI
InChI=1S/C7H8BBrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,10-11H,1H3
InChIKey
BJQKEDXKQVNQPR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)B(O)O)Br
Isomeric Smiles
O(c1ccc(c(c1)B(O)O)Br)C
Calculated Properties
JChem
Acid pKa
8.376049
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.178326
LogD (pH = 7.4)
2.135497
Log P
2.1789
Molar Refractivity
44.6895
Polarizability
18.944859
Polar Surface Area
49.69
Rotatable Bonds
2
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