Molecule

ID:21708

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₃
Molecular Mass
245.06996
Exact Mass
243.97350615
Charge
0
InChI
InChI=1S/C9H9BrO3/c1-6-4-7(2-3-8(6)10)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
XBWSIQZJWUSHEH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(c(c1)C)Br
Isomeric Smiles
c1(c(ccc(c1)OCC(=O)O)Br)C
Calculated Properties
JChem
Acid pKa
2.8174846
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.049924213
LogD (pH = 7.4)
-0.9169179
Log P
2.5757318
Molar Refractivity
51.2698
Polarizability
19.917814
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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