Molecule

ID:69900

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKey
XZIAFENWXIQIKR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)Br
Isomeric Smiles
C(=O)(c1ccc(cc1)Br)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1022835
LogD (pH = 7.4)
3.1022835
Log P
3.1022835
Molar Refractivity
50.4547
Polarizability
19.429756
Polar Surface Area
26.3
Rotatable Bonds
3
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
References
Bioactivity
Navigation