Molecule

ID:21835

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₃
Molecular Mass
231.04338
Exact Mass
229.95785608
Charge
0
InChI
InChI=1S/C8H7BrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
JFDUXZIRWBYBAQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)O)Br
Isomeric Smiles
c1(C(=O)O)c(ccc(c1)Br)OC
Calculated Properties
JChem
Acid pKa
3.570331
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3179435
LogD (pH = 7.4)
-1.1112542
Log P
2.24191
Molar Refractivity
47.4002
Polarizability
18.163748
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
No Data Available
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Molecule Details
References
Bioactivity
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