Molecule

ID:79010

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrClNO₂S
Molecular Mass
298.58456
Exact Mass
296.92258921
Charge
0
InChI
InChI=1S/C8H9BrClNO2S/c9-5-6-11-14(12,13)8-3-1-7(10)2-4-8/h1-4,11H,5-6H2
InChIKey
RAHOHKTXDOPJHI-UHFFFAOYSA-N
Canonic Smiles
BrCCNS(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)NCCBr
Calculated Properties
JChem
Acid pKa
9.629665
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.256954
LogD (pH = 7.4)
2.2547224
Log P
2.2569823
Molar Refractivity
60.2442
Polarizability
24.082901
Polar Surface Area
46.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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