Molecule

ID:69133

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrO
Molecular Mass
215.08704
Exact Mass
213.99932697
Charge
0
InChI
InChI=1S/C9H11BrO/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5H,1-3H3
InChIKey
MMARFGDTMJBIBK-UHFFFAOYSA-N
Canonic Smiles
COc1c(C)cc(cc1C)Br
Isomeric Smiles
COc1c(cc(cc1C)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.61117
LogD (pH = 7.4)
3.61117
Log P
3.61117
Molar Refractivity
50.2264
Polarizability
19.141296
Polar Surface Area
9.23
Rotatable Bonds
1
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