Molecule

ID:21717

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₃
Molecular Mass
259.09654
Exact Mass
257.98915621
Charge
0
InChI
InChI=1S/C10H11BrO3/c1-6-3-8(11)4-7(2)10(6)14-5-9(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKey
ADOYAWLBKFVKKZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1c(C)cc(cc1C)Br
Isomeric Smiles
c1(c(cc(cc1C)Br)C)OCC(=O)O
Calculated Properties
JChem
Acid pKa
2.9995813
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6261953
LogD (pH = 7.4)
-0.3854884
Log P
3.0891533
Molar Refractivity
56.311
Polarizability
21.652105
Polar Surface Area
46.53
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
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References
Bioactivity
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