Molecule

ID:92095

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BrO₂
Molecular Mass
259.1396
Exact Mass
258.02554172
Charge
0
InChI
InChI=1S/C11H15BrO2/c1-3-13-11(14-4-2)9-7-5-6-8-10(9)12/h5-8,11H,3-4H2,1-2H3
InChIKey
APDGYQVYBWGBSD-UHFFFAOYSA-N
Canonic Smiles
CCOC(c1ccccc1Br)OCC
Isomeric Smiles
O(C(c1c(cccc1)Br)OCC)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6102936
LogD (pH = 7.4)
3.6102936
Log P
3.6102936
Molar Refractivity
60.5262
Polarizability
23.681576
Polar Surface Area
18.46
Rotatable Bonds
5
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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