Molecule

ID:22596

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₃
Molecular Mass
231.04338
Exact Mass
229.95785608
Charge
0
InChI
InChI=1S/C8H7BrO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
CEZLPETXJOGAKX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)ccc1C(=O)O
Isomeric Smiles
C(=O)(c1c(cc(cc1)Br)OC)O
Calculated Properties
JChem
Acid pKa
3.6898406
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.43328834
LogD (pH = 7.4)
-1.0676279
Log P
2.24191
Molar Refractivity
47.4002
Polarizability
18.163849
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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