Molecule

ID:42677

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,12H,2H2,1H3
InChIKey
CPZPNEVIZAJTDT-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(cc1O)Br
Isomeric Smiles
c1(c(cc(cc1)Br)O)C(=O)CC
Calculated Properties
JChem
Acid pKa
9.469711
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3465703
LogD (pH = 7.4)
3.3429615
Log P
3.3466165
Molar Refractivity
50.6914
Polarizability
19.358799
Polar Surface Area
37.3
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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