Molecule

ID:34770

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BrO₃
Molecular Mass
267.07548
Exact Mass
265.95785608
Charge
0
InChI
InChI=1S/C11H7BrO3/c1-6(13)9-5-7-4-8(12)2-3-10(7)15-11(9)14/h2-5H,1H3
InChIKey
XFQYOFLFNKCHLG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cc(c(=O)o2)C(=O)C
Isomeric Smiles
c1(c(=O)oc2c(c1)cc(cc2)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
18.377985
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4689808
LogD (pH = 7.4)
2.4689808
Log P
2.4689808
Molar Refractivity
58.7968
Polarizability
22.341583
Polar Surface Area
43.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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