Molecule

ID:78198

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₃
Molecular Mass
231.04338
Exact Mass
229.95785608
Charge
0
InChI
InChI=1S/C8H7BrO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)
InChIKey
DMXJBCHYVUGXEH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)cc(c1)C(=O)O
Isomeric Smiles
Brc1cc(cc(c1)C(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.698644
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4417932
LogD (pH = 7.4)
-1.0641091
Log P
2.24191
Molar Refractivity
47.4002
Polarizability
18.162066
Polar Surface Area
46.53
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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