Molecule

ID:118253

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClO₂S
Molecular Mass
230.71114
Exact Mass
230.01682827
Charge
0
InChI
InChI=1S/C10H11ClO2S/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
InChIKey
SBRQBQHVYFSULX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCSc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(O)CCCSc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
4.038612
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6329391
LogD (pH = 7.4)
-0.031118782
Log P
3.105387
Molar Refractivity
59.2099
Polarizability
23.134756
Polar Surface Area
37.3
Rotatable Bonds
5
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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