Molecule

ID:26016

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₂
Molecular Mass
257.12372
Exact Mass
256.00989166
Charge
0
InChI
InChI=1S/C11H13BrO2/c1-8(2)7-14-11-4-3-10(12)5-9(11)6-13/h3-6,8H,7H2,1-2H3
InChIKey
PZEZMIFLPKGDBB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)ccc1OCC(C)C
Isomeric Smiles
c1(c(OCC(C)C)ccc(c1)Br)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5411327
LogD (pH = 7.4)
3.5411327
Log P
3.5411327
Molar Refractivity
60.4722
Polarizability
23.05445
Polar Surface Area
26.3
Rotatable Bonds
4
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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