Molecule

ID:42273

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₃
Molecular Mass
231.04338
Exact Mass
229.95785608
Charge
0
InChI
InChI=1S/C8H7BrO3/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,10H,1H3,(H,11,12)
InChIKey
YMYKOYICVWKQFQ-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(C)c(c(c1)C(=O)O)O
Isomeric Smiles
c1(c(c(cc(c1)Br)C)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6393595
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.48255143
LogD (pH = 7.4)
-0.24525385
Log P
3.2594373
Molar Refractivity
47.9591
Polarizability
18.034082
Polar Surface Area
57.53
Rotatable Bonds
1
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
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References
Bioactivity
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