Molecule

ID:80204

General Information
Structure
MolImage
Molecular Formula
C₈H₉Cl₃N₂O₂S
Molecular Mass
303.59326
Exact Mass
301.94503158
Charge
0
InChI
InChI=1S/C8H9Cl3N2O2S/c1-4-5(16-3-2-14)6(15)13-7(12-4)8(9,10)11/h14H,2-3H2,1H3,(H,12,13,15)
InChIKey
LRBZAAPEYSGAJK-UHFFFAOYSA-N
Canonic Smiles
OCCSc1c(C)[nH]c(nc1=O)C(Cl)(Cl)Cl
Isomeric Smiles
n1c([nH]c(c(c1=O)SCCO)C)C(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
6.209785
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7383055
LogD (pH = 7.4)
-0.034658145
Log P
0.80828565
Molar Refractivity
69.7243
Polarizability
25.927847
Polar Surface Area
61.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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