Molecule

ID:86696

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₂N₂OS
Molecular Mass
299.17572
Exact Mass
297.97343925
Charge
0
InChI
InChI=1S/C12H8Cl2N2OS/c13-8-1-3-9(4-2-8)17-11-6-7(12(15)18)5-10(14)16-11/h1-6H,(H2,15,18)
InChIKey
TVDUOHYIGHFRDK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Oc1nc(Cl)cc(c1)C(=S)N
Isomeric Smiles
n1c(cc(cc1Cl)C(=S)N)Oc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
10.951923
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.019096
LogD (pH = 7.4)
4.019203
Log P
4.0190945
Molar Refractivity
78.1956
Polarizability
29.7745
Polar Surface Area
48.14
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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