Molecule

ID:114118

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClO₃S
Molecular Mass
248.72642
Exact Mass
248.02739296
Charge
0
InChI
InChI=1S/C10H13ClO3S/c1-6-5-9(15(11,12)13)7(2)8(3)10(6)14-4/h5H,1-4H3
InChIKey
HJTXBIBJKUBWEQ-UHFFFAOYSA-N
Canonic Smiles
COc1c(C)cc(c(c1C)C)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1c(c(c(c(c1)C)OC)C)C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3021417
LogD (pH = 7.4)
3.3021417
Log P
3.3021417
Molar Refractivity
61.839
Polarizability
24.218273
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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