Molecule

ID:6440

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₃
Molecular Mass
259.09654
Exact Mass
257.98915621
Charge
0
InChI
InChI=1S/C10H11BrO3/c1-13-9-5-7(10(12)14-2)3-4-8(9)6-11/h3-5H,6H2,1-2H3
InChIKey
UXSNXOMMJXTFEG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)OC)CBr
Isomeric Smiles
c1c(c(cc(c1)C(=O)OC)OC)CBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5917888
LogD (pH = 7.4)
2.5917888
Log P
2.5917888
Molar Refractivity
57.3969
Polarizability
21.901056
Polar Surface Area
35.53
Rotatable Bonds
4
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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