Molecule

ID:56879

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrClO₂
Molecular Mass
291.56878
Exact Mass
289.9709193
Charge
0
InChI
InChI=1S/C11H12BrClO2/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3
InChIKey
FSGHQCGGOKDGIU-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1C(=O)Cl)Br
Isomeric Smiles
c1(cc(c(cc1)OCCCC)C(=O)Cl)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0991387
LogD (pH = 7.4)
4.0991387
Log P
4.0991387
Molar Refractivity
65.1323
Polarizability
25.000008
Polar Surface Area
26.3
Rotatable Bonds
5
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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