Molecule

ID:52279

General Information
Structure
Molecular Formula
C₉H₁₁BrO
Molecular Mass
215.08704
Exact Mass
213.99932697
Charge
0
InChI
InChI=1S/C9H11BrO/c1-6-7(2)9(11-3)5-4-8(6)10/h4-5H,1-3H3
InChIKey
WOWNZZYJCUUIFC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1C)C)Br
Isomeric Smiles
COc1c(c(c(cc1)Br)C)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
19.14164
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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