Molecule

ID:41000

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4,7H,5-6H2
InChIKey
WFWZIRRKFGVIOS-UHFFFAOYSA-N
Canonic Smiles
BrCCOc1ccccc1C=O
Isomeric Smiles
c1(c(OCCBr)cccc1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.378062
LogD (pH = 7.4)
2.378062
Log P
2.378062
Molar Refractivity
51.432
Polarizability
19.33536
Polar Surface Area
26.3
Rotatable Bonds
4
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