Molecule

ID:69275

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,1H3
InChIKey
LQCMMXGKEGWUIM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)O)C(=O)C
Isomeric Smiles
C(=O)(C)c1c(cc(cc1)Br)O
Calculated Properties
JChem
Acid pKa
8.481343
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.645631
LogD (pH = 7.4)
2.61176
Log P
2.6460807
Molar Refractivity
46.0645
Polarizability
17.552181
Polar Surface Area
37.3
Rotatable Bonds
1
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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