Molecule

ID:80483

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrO₃
Molecular Mass
257.08066
Exact Mass
255.97350615
Charge
0
InChI
InChI=1S/C10H9BrO3/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5H,3-4,6H2
InChIKey
CSSHRKYOZTZFCX-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
O1c2c(ccc(c2)C(=O)CBr)OCC1
Calculated Properties
JChem
Acid pKa
15.540907
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7668649
LogD (pH = 7.4)
1.7668649
Log P
1.7668649
Molar Refractivity
55.1549
Polarizability
21.206034
Polar Surface Area
35.53
Rotatable Bonds
2
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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