Molecule

ID:65834

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrClO₃S
Molecular Mass
325.6066
Exact Mass
323.92225486
Charge
0
InChI
InChI=1S/C10H10BrClO3S/c1-6(13)10(11)7-3-4-8(12)9(5-7)16(2,14)15/h3-5,10H,1-2H3
InChIKey
GDGJVTOCEYPSKP-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(c1ccc(c(c1)S(=O)(=O)C)Cl)Br
Isomeric Smiles
c1c(c(cc(c1)C(C(=O)C)Br)S(=O)(=O)C)Cl
Calculated Properties
JChem
Acid pKa
13.264581
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2099016
LogD (pH = 7.4)
2.2099009
Log P
2.2099016
Molar Refractivity
67.0978
Polarizability
26.719633
Polar Surface Area
51.21
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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