Molecule

ID:50354

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₃
Molecular Mass
245.06996
Exact Mass
243.97350615
Charge
0
InChI
InChI=1S/C9H9BrO3/c1-2-13-7-5-3-4-6(10)8(7)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
MLJFJVNWHCWVPH-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1C(=O)O)Br
Isomeric Smiles
c1(C(=O)O)c(Br)cccc1OCC
Calculated Properties
JChem
Acid pKa
2.8918386
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.03865205
LogD (pH = 7.4)
-0.8873898
Log P
2.598718
Molar Refractivity
52.1488
Polarizability
19.96425
Polar Surface Area
46.53
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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