Molecule

ID:8924

General Information
Structure
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey
NCSTWHYWOVZDOC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1)Br
Isomeric Smiles
O=C(CCc1ccc(cc1)Br)O
Calculated Properties
JChem
Acid pKa
3.4558358
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.79022473
LogD (pH = 7.4)
-0.5637955
Log P
2.8243153
Molar Refractivity
49.5894
Polarizability
19.224394
Polar Surface Area
37.3
Rotatable Bonds
3
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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