Molecule

ID:68419

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
InChIKey
GTZTYNPAPQKIIR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)C)Br
Isomeric Smiles
C(=O)(c1cc(c(cc1)Br)C)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2588968
LogD (pH = 7.4)
3.2588968
Log P
3.2588968
Molar Refractivity
50.7473
Polarizability
19.361113
Polar Surface Area
26.3
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
No Data Available
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Molecule Details
References
Bioactivity
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