Molecule

ID:89962

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrNO₃S
Molecular Mass
280.1389
Exact Mass
278.95647619
Charge
0
InChI
InChI=1S/C8H10BrNO3S/c9-7-1-3-8(4-2-7)14(12,13)10-5-6-11/h1-4,10-11H,5-6H2
InChIKey
SYFKBNOLTPSXPQ-UHFFFAOYSA-N
Canonic Smiles
OCCNS(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
Brc1ccc(cc1)S(=O)(=O)NCCO
Calculated Properties
JChem
Acid pKa
9.615874
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8815738
LogD (pH = 7.4)
0.87927055
Log P
0.88160324
Molar Refractivity
57.0277
Polarizability
22.896255
Polar Surface Area
66.4
Rotatable Bonds
3
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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