Molecule

ID:79291

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClNOS
Molecular Mass
189.66252
Exact Mass
189.00151256
Charge
0
InChI
InChI=1S/C7H8ClNOS/c8-6-1-2-7(9-5-6)11-4-3-10/h1-2,5,10H,3-4H2
InChIKey
KLOJLJIHCJJDCT-UHFFFAOYSA-N
Canonic Smiles
OCCSc1ccc(cn1)Cl
Isomeric Smiles
n1cc(ccc1SCCO)Cl
Calculated Properties
JChem
Acid pKa
15.437765
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6324625
LogD (pH = 7.4)
1.6325047
Log P
1.6325053
Molar Refractivity
48.2738
Polarizability
18.69785
Polar Surface Area
33.12
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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