Molecule

ID:78989

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNOS
Molecular Mass
201.67322
Exact Mass
201.00151256
Charge
0
InChI
InChI=1S/C8H8ClNOS/c1-2-12-8-6(7(9)11)4-3-5-10-8/h3-5H,2H2,1H3
InChIKey
HVBVEALTDTVCAO-UHFFFAOYSA-N
Canonic Smiles
CCSc1ncccc1C(=O)Cl
Isomeric Smiles
n1c(c(ccc1)C(=O)Cl)SCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4220133
LogD (pH = 7.4)
2.4221883
Log P
2.4221907
Molar Refractivity
52.886
Polarizability
19.948088
Polar Surface Area
29.96
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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