Molecule

ID:60186

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₃
Molecular Mass
259.09654
Exact Mass
257.98915621
Charge
0
InChI
InChI=1S/C10H11BrO3/c11-4-5-12-8-2-1-3-9-10(8)14-7-6-13-9/h1-3H,4-7H2
InChIKey
IHXJWHBJQFUJBZ-UHFFFAOYSA-N
Canonic Smiles
BrCCOc1cccc2c1OCCO2
Isomeric Smiles
c1(cccc2c1OCCO2)OCCBr
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.178692
LogD (pH = 7.4)
2.178692
Log P
2.178692
Molar Refractivity
55.8054
Polarizability
21.804743
Polar Surface Area
27.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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