Molecule

ID:8516

General Information
Structure
Molecular Formula
C₈H₁₂BrNO₂S₂
Molecular Mass
298.22038
Exact Mass
296.94928263
Charge
0
InChI
InChI=1S/C8H12BrNO2S2/c1-8(2,3)10-14(11,12)7-5-4-6(9)13-7/h4-5,10H,1-3H3
InChIKey
KWUYZYHIQKPORJ-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1ccc(s1)Br)(C)C
Isomeric Smiles
c1cc(sc1S(=O)(=O)NC(C)(C)C)Br
Calculated Properties
JChem
Acid pKa
8.114393
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7371652
LogD (pH = 7.4)
2.6709065
Log P
2.7380989
Molar Refractivity
59.9666
Polarizability
24.688862
Polar Surface Area
46.17
Rotatable Bonds
2
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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