Molecule

ID:101962

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆Cl₂N₂S
Molecular Mass
269.14974
Exact Mass
267.96287456
Charge
0
InChI
InChI=1S/C11H6Cl2N2S/c12-8-2-1-7(5-9(8)13)10-6-16-11(15-10)3-4-14/h1-2,5-6H,3H2
InChIKey
QUKXPETXDIENML-UHFFFAOYSA-N
Canonic Smiles
N#CCc1scc(n1)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
n1c(csc1CC#N)c1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.071476
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9464407
LogD (pH = 7.4)
3.9463532
Log P
3.9464457
Molar Refractivity
65.4043
Polarizability
26.360203
Polar Surface Area
36.68
Rotatable Bonds
2
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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