Molecule

ID:101026

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₂S
Molecular Mass
216.68456
Exact Mass
216.00117821
Charge
0
InChI
InChI=1S/C9H9ClO2S/c1-6-7(10)3-2-4-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
MYYDJXQRXGECKC-UHFFFAOYSA-N
Canonic Smiles
Cc1c(SCC(=O)O)cccc1Cl
Isomeric Smiles
c1(c(SCC(=O)O)cccc1Cl)C
Calculated Properties
JChem
Acid pKa
3.783013
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1669747
LogD (pH = 7.4)
-0.38452286
Log P
2.8855784
Molar Refractivity
54.8951
Polarizability
21.232409
Polar Surface Area
37.3
Rotatable Bonds
3
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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