Molecule

ID:69844

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₃
Molecular Mass
231.04338
Exact Mass
229.95785608
Charge
0
InChI
InChI=1S/C8H7BrO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
InChIKey
VYOFPLOREOHCDP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)O)Br
Isomeric Smiles
C(=O)(c1cc(c(cc1)Br)O)OC
Calculated Properties
JChem
Acid pKa
7.767412
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.439588
LogD (pH = 7.4)
2.2882657
Log P
2.44191
Molar Refractivity
47.687
Polarizability
18.32909
Polar Surface Area
46.53
Rotatable Bonds
2
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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