Molecule

ID:69984

General Information
Structure
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChIKey
MASRAGFWFYHMFI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)Br)C
Isomeric Smiles
C(=O)(c1cc(c(cc1)C)Br)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2588968
LogD (pH = 7.4)
3.2588968
Log P
3.2588968
Molar Refractivity
50.7473
Polarizability
19.361326
Polar Surface Area
26.3
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