Molecule

ID:43526

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀Cl₂N₂OS
Molecular Mass
301.1916
Exact Mass
299.98908931
Charge
0
InChI
InChI=1S/C12H10Cl2N2OS/c1-16-9(6-17)5-15-12(16)18-7-8-2-3-10(13)11(14)4-8/h2-6H,7H2,1H3
InChIKey
DTKSBSWBBDYBHI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc(n1C)SCc1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1(n(c(cn1)C=O)C)SCc1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.846509
LogD (pH = 7.4)
3.8521347
Log P
3.852207
Molar Refractivity
76.8746
Polarizability
29.11975
Polar Surface Area
34.89
Rotatable Bonds
4
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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