Molecule

ID:6952

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₃
Molecular Mass
245.06996
Exact Mass
243.97350615
Charge
0
InChI
InChI=1S/C9H9BrO3/c1-13-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
BBHBUJQFVCMESB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CC(=O)O)Br
Isomeric Smiles
c1(ccc(c(c1)CC(=O)O)OC)Br
Calculated Properties
JChem
Acid pKa
3.0432131
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.20096028
LogD (pH = 7.4)
-1.2471567
Log P
2.2220755
Molar Refractivity
51.4516
Polarizability
19.982212
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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