Molecule

ID:69230

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrClO₂
Molecular Mass
291.56878
Exact Mass
289.9709193
Charge
0
InChI
InChI=1S/C11H12BrClO2/c12-7-1-2-10(11(14)15)8-3-5-9(13)6-4-8/h3-6,10H,1-2,7H2,(H,14,15)
InChIKey
ZIXCXSPCIYPZKF-UHFFFAOYSA-N
Canonic Smiles
BrCCCC(c1ccc(cc1)Cl)C(=O)O
Isomeric Smiles
C(=O)(C(CCCBr)c1ccc(cc1)Cl)O
Calculated Properties
JChem
Acid pKa
3.5714233
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8276572
LogD (pH = 7.4)
0.39777133
Log P
3.7505708
Molar Refractivity
63.9101
Polarizability
24.718412
Polar Surface Area
37.3
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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