Molecule

ID:6944

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClO₃S
Molecular Mass
220.67326
Exact Mass
219.99609283
Charge
0
InChI
InChI=1S/C8H9ClO3S/c1-6-3-4-7(12-2)8(5-6)13(9,10)11/h3-5H,1-2H3
InChIKey
BJYNYQGJTZULJI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1S(=O)(=O)Cl)C
Isomeric Smiles
c1(cc(ccc1OC)C)S(=O)(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.275299
LogD (pH = 7.4)
2.275299
Log P
2.275299
Molar Refractivity
51.7566
Polarizability
20.712135
Polar Surface Area
43.37
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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