Molecule

ID:81585

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₃N₂O₂S
Molecular Mass
299.5615
Exact Mass
297.91373145
Charge
0
InChI
InChI=1S/C8H5Cl3N2O2S/c9-4(6(10)11)8(15)13-3-1-2-16-5(3)7(12)14/h1-2H,(H2,12,14)(H,13,15)
InChIKey
YBWZSMDRUIHNME-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)Nc1ccsc1C(=O)N)Cl)Cl
Isomeric Smiles
N(c1c(C(=O)N)scc1)C(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.119032
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5240505
LogD (pH = 7.4)
2.5239737
Log P
2.5240517
Molar Refractivity
76.7279
Polarizability
24.24
Polar Surface Area
72.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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