Molecule

ID:92690

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO₃S
Molecular Mass
294.16548
Exact Mass
292.97212625
Charge
0
InChI
InChI=1S/C9H12BrNO3S/c1-11(2)15(12,13)9-6-7(10)4-5-8(9)14-3/h4-6H,1-3H3
InChIKey
ZAQVQBBHHBMCPB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1S(=O)(=O)N(C)C)Br
Isomeric Smiles
S(=O)(=O)(c1c(ccc(c1)Br)OC)N(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6377101
LogD (pH = 7.4)
1.6377101
Log P
1.6377101
Molar Refractivity
62.0953
Polarizability
24.752768
Polar Surface Area
46.61
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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