Molecule

ID:26019

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₂
Molecular Mass
229.07056
Exact Mass
227.97859153
Charge
0
InChI
InChI=1S/C9H9BrO2/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-6H,2H2,1H3
InChIKey
NFCBVQSSJAXEJD-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1C=O)Br
Isomeric Smiles
c1(c(ccc(c1)Br)OCC)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6536374
LogD (pH = 7.4)
2.6536374
Log P
2.6536374
Molar Refractivity
51.4766
Polarizability
19.42472
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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