Molecule

ID:92142

General Information
Structure
Molecular Formula
C₁₁H₁₂BrClO₂
Molecular Mass
291.56878
Exact Mass
289.9709193
Charge
0
InChI
InChI=1S/C11H12BrClO2/c1-11(2,3)15-10(14)8-5-4-7(12)6-9(8)13/h4-6H,1-3H3
InChIKey
IHLZXPVSSFCZLU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)Cl)C(=O)OC(C)(C)C
Isomeric Smiles
O=C(c1c(cc(cc1)Br)Cl)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.4034796
LogD (pH = 7.4)
4.4034796
Log P
4.4034796
Molar Refractivity
64.3165
Polarizability
25.039452
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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