Molecule

ID:6966

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
ICXBPDJQFPIBSS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)cccc1Br
Isomeric Smiles
c1c(c(c(cc1)Br)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.1410384
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.580525
LogD (pH = 7.4)
-0.5422482
Log P
2.9130027
Molar Refractivity
45.9782
Polarizability
17.330055
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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