Molecule

ID:6965

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
ZXMISUUIYPFORW-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C(=O)O)Br
Isomeric Smiles
c1(cc(c(cc1)Br)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.253903
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6864952
LogD (pH = 7.4)
-0.52246094
Log P
2.9130027
Molar Refractivity
45.9782
Polarizability
17.328978
Polar Surface Area
37.3
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
References
Bioactivity
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