Molecule

ID:25765

General Information
Structure
MolImage
Molecular Formula
C₉H₄BrClO₂S
Molecular Mass
291.54886
Exact Mass
289.88039005
Charge
0
InChI
InChI=1S/C9H4BrClO2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
InChIKey
YTGVICLKMKCFAJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)sc(c2Cl)C(=O)O
Isomeric Smiles
c1(sc2c(c1Cl)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.212899
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7469227
LogD (pH = 7.4)
0.5689441
Log P
4.01209
Molar Refractivity
58.866
Polarizability
23.69373
Polar Surface Area
37.3
Rotatable Bonds
1
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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