Molecule

ID:88893

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c10-8-4-2-1-3-7(8)9-11-5-6-12-9/h1-4,9H,5-6H2
InChIKey
IWSGKSUCFVOWQU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1C1OCCO1
Isomeric Smiles
O1C(c2ccccc2Br)OCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7251527
LogD (pH = 7.4)
2.7251527
Log P
2.7251527
Molar Refractivity
49.06
Polarizability
19.349463
Polar Surface Area
18.46
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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