Molecule

ID:71269

General Information
Structure
Molecular Formula
C₈H₉BrO₂
Molecular Mass
217.05986
Exact Mass
215.97859153
Charge
0
InChI
InChI=1S/C8H9BrO2/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5H,1-2H3
InChIKey
UCEJNFOIRGNMKV-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)cccc1Br
Isomeric Smiles
c1(c(Br)cccc1OC)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.426656
LogD (pH = 7.4)
2.426656
Log P
2.426656
Molar Refractivity
46.6072
Polarizability
18.2231
Polar Surface Area
18.46
Rotatable Bonds
2
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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