Molecule

ID:6947

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c1-11-7-2-3-8(9)6(4-7)5-10/h2-5H,1H3
InChIKey
XNHKTMIWQCNZST-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C=O)Br
Isomeric Smiles
c1(ccc(c(c1)C=O)Br)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2968295
LogD (pH = 7.4)
2.2968295
Log P
2.2968295
Molar Refractivity
46.728
Polarizability
17.618057
Polar Surface Area
26.3
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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