Molecule

ID:74352

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
WCOCCXZFEJGHTC-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1)CC(=O)O
Isomeric Smiles
O=C(Cc1ccc(cc1)CBr)O
Calculated Properties
JChem
Acid pKa
3.6429536
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.52982754
LogD (pH = 7.4)
-0.94383204
Log P
2.3837314
Molar Refractivity
50.216
Polarizability
19.131891
Polar Surface Area
37.3
Rotatable Bonds
3
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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