Molecule

ID:70765

General Information
Structure
Molecular Formula
C₉H₁₁BrO₂
Molecular Mass
231.08644
Exact Mass
229.99424159
Charge
0
InChI
InChI=1S/C9H11BrO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3
InChIKey
AKPSLMUFDIXDJJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CBr)ccc1OC
Isomeric Smiles
c1(c(cc(cc1)CBr)OC)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4306407
LogD (pH = 7.4)
2.4306407
Log P
2.4306407
Molar Refractivity
51.8348
Polarizability
19.93401
Polar Surface Area
18.46
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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