Molecule

ID:79000

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅Br₃Cl₂N₂O₂S
Molecular Mass
527.8419
Exact Mass
523.69988977
Charge
0
InChI
InChI=1S/C10H5Br3Cl2N2O2S/c1-4-2-7(6(15)3-5(4)14)20(18,19)17-10(13)8(11)9(12)16-17/h2-3H,1H3
InChIKey
KOUPDYMEBVHKIE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(c(cc1Cl)Cl)S(=O)(=O)n1nc(c(c1Br)Br)Br
Isomeric Smiles
n1(S(=O)(=O)c2cc(c(cc2Cl)Cl)C)c(c(Br)c(n1)Br)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.14045
LogD (pH = 7.4)
5.14045
Log P
5.14045
Molar Refractivity
90.9091
Polarizability
35.895386
Polar Surface Area
51.96
Rotatable Bonds
1
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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