Molecule

ID:12579

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₂S
Molecular Mass
243.7099
Exact Mass
243.01207725
Charge
0
InChI
InChI=1S/C10H10ClNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)
InChIKey
LESQASCTNMKKPZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)c1ccc(cc1)Cl
Isomeric Smiles
C1(NC(SC1)c1ccc(cc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6130934
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.014401962
LogD (pH = 7.4)
-0.62867737
Log P
0.030977124
Molar Refractivity
60.0762
Polarizability
23.968489
Polar Surface Area
49.33
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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