Molecule
ID:86615
General Information
Molecular Formula
C₁₁H₆BrCl₂NO₂
Molecular Mass
334.98084
Exact Mass
332.8958958
Charge
0
InChI
InChI=1S/C11H6BrCl2NO2/c12-5-10(16)11-4-9(15-17-11)6-1-2-7(13)8(14)3-6/h1-4H,5H2
InChIKey
CBDHLEMYIQJYII-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1onc(c1)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
n1c(c2ccc(c(c2)Cl)Cl)cc(o1)C(=O)CBr
Calculated Properties
JChem
Acid pKa
12.90719
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.779444
LogD (pH = 7.4)
3.7794425
Log P
3.779444
Molar Refractivity
69.8908
Polarizability
27.636032
Polar Surface Area
43.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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