Molecule

ID:25749

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrO₂S
Molecular Mass
249.12486
Exact Mass
247.95066253
Charge
0
InChI
InChI=1S/C8H9BrO2S/c1-2-3-6-5(9)4-7(12-6)8(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKey
WMBFFUJISNVJLE-UHFFFAOYSA-N
Canonic Smiles
CCCc1sc(cc1Br)C(=O)O
Isomeric Smiles
c1(sc(c(c1)Br)CCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3539805
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7159493
LogD (pH = 7.4)
0.4333658
Log P
3.8474607
Molar Refractivity
52.0082
Polarizability
19.794071
Polar Surface Area
37.3
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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