Molecule

ID:68592

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₂
Molecular Mass
257.12372
Exact Mass
256.00989166
Charge
0
InChI
InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKey
JTYDXPPFLQSEAQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccc(cc1)Br)(C)C
Isomeric Smiles
C(=O)(C(C)(C)c1ccc(cc1)Br)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6246414
LogD (pH = 7.4)
3.6246414
Log P
3.6246414
Molar Refractivity
58.833
Polarizability
23.083336
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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