Molecule

ID:75474

General Information
Structure
Molecular Formula
C₉H₁₂BrNO₂S
Molecular Mass
278.16608
Exact Mass
276.97721163
Charge
0
InChI
InChI=1S/C9H12BrNO2S/c1-7-6-8(4-5-9(7)10)14(12,13)11(2)3/h4-6H,1-3H3
InChIKey
IWCXIBTWBKTRRB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1C)S(=O)(=O)N(C)C
Isomeric Smiles
Brc1c(cc(cc1)S(=O)(=O)N(C)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3088028
LogD (pH = 7.4)
2.3088028
Log P
2.3088028
Molar Refractivity
60.6733
Polarizability
23.927305
Polar Surface Area
37.38
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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