Molecule

ID:10669

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
CQQSQBRPAJSTFB-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1)C(=O)O
Isomeric Smiles
c1c(ccc(c1)C(=O)O)CBr
Calculated Properties
JChem
Acid pKa
4.0661263
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9574584
LogD (pH = 7.4)
-0.7163565
Log P
2.4035661
Molar Refractivity
46.1646
Polarizability
17.304667
Polar Surface Area
37.3
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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