Molecule

ID:25748

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrO₂S
Molecular Mass
235.09828
Exact Mass
233.93501246
Charge
0
InChI
InChI=1S/C7H7BrO2S/c1-2-5-4(8)3-6(11-5)7(9)10/h3H,2H2,1H3,(H,9,10)
InChIKey
IRDAEUDNKBRCAE-UHFFFAOYSA-N
Canonic Smiles
CCc1sc(cc1Br)C(=O)O
Isomeric Smiles
c1(sc(c(c1)Br)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3546476
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2720165
LogD (pH = 7.4)
-0.011047153
Log P
3.402892
Molar Refractivity
47.4072
Polarizability
18.003094
Polar Surface Area
37.3
Rotatable Bonds
2
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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