Molecule

ID:123761

General Information
Structure
Molecular Formula
C₁₁H₇BrO₂S
Molecular Mass
283.14108
Exact Mass
281.93501246
Charge
0
InChI
InChI=1S/C11H7BrO2S/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
InChIKey
VZLAAWUSRTYBGI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1ccc(s1)C(=O)O
Isomeric Smiles
s1c(ccc1c1ccc(cc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3488493
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8199925
LogD (pH = 7.4)
0.54110754
Log P
3.9563942
Molar Refractivity
62.7472
Polarizability
25.059408
Polar Surface Area
37.3
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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