Molecule

ID:19154

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3
InChIKey
HQCCNFFIOWYINW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)C)O
Isomeric Smiles
C(=O)(C)c1c(O)ccc(c1)Br
Calculated Properties
JChem
Acid pKa
8.707902
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6458137
LogD (pH = 7.4)
2.6253738
Log P
2.6460807
Molar Refractivity
46.0645
Polarizability
17.552078
Polar Surface Area
37.3
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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