Molecule

ID:14124

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClO₂S
Molecular Mass
226.67938
Exact Mass
225.98552814
Charge
0
InChI
InChI=1S/C10H7ClO2S/c1-5-2-3-6-7(4-5)14-9(8(6)11)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
KWGVHWHFCFSQAZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)sc(c2Cl)C(=O)O
Isomeric Smiles
c1(sc2c(c1Cl)ccc(c2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.214557
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4931513
LogD (pH = 7.4)
0.31391218
Log P
3.756759
Molar Refractivity
56.2844
Polarizability
22.527119
Polar Surface Area
37.3
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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