Molecule

ID:77181

General Information
Structure
Molecular Formula
C₁₀H₉BrO₃
Molecular Mass
257.08066
Exact Mass
255.97350615
Charge
0
InChI
InChI=1S/C10H9BrO3/c11-6-8(12)7-2-1-3-9-10(7)14-5-4-13-9/h1-3H,4-6H2
InChIKey
BSROYFIAEPSLCT-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cccc2c1OCCO2
Isomeric Smiles
O1CCOc2c1c(ccc2)C(=O)CBr
Calculated Properties
JChem
Acid pKa
14.8952
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
21.208326
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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