Molecule

ID:75660

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂S
Molecular Mass
276.1502
Exact Mass
274.96156157
Charge
0
InChI
InChI=1S/C9H10BrNO2S/c10-8-3-1-2-4-9(8)14(12,13)11-7-5-6-7/h1-4,7,11H,5-6H2
InChIKey
HQESIYFIGIBIET-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1S(=O)(=O)NC1CC1
Isomeric Smiles
O=S(=O)(c1ccccc1Br)NC1CC1
Calculated Properties
JChem
Acid pKa
9.13937
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0371816
LogD (pH = 7.4)
2.0303283
Log P
2.0372698
Molar Refractivity
57.9466
Polarizability
23.305382
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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