Molecule

ID:53564

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(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKey
KLSHZDPXXKAHIJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)cc(c1O)Br
Isomeric Smiles
c1(c(cc(cc1OC)C=O)Br)O
Calculated Properties
JChem
Acid pKa
6.5183725
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9538587
LogD (pH = 7.4)
1.0849063
Log P
1.9932642
Molar Refractivity
48.7089
Polarizability
18.323946
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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