Molecule

ID:70957

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₄S
Molecular Mass
234.65678
Exact Mass
233.97535738
Charge
0
InChI
InChI=1S/C8H7ClO4S/c1-5-2-3-6(8(10)11)4-7(5)14(9,12)13/h2-4H,1H3,(H,10,11)
InChIKey
XVAASXODNQTGCP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)S(=O)(=O)Cl)C
Isomeric Smiles
C(=O)(c1cc(c(cc1)C)S(=O)(=O)Cl)O
Calculated Properties
JChem
Acid pKa
3.9669323
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5492988
LogD (pH = 7.4)
-1.0871755
Log P
2.090553
Molar Refractivity
52.5496
Polarizability
20.617485
Polar Surface Area
71.44
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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