Molecule

ID:52379

General Information
Structure
MolImage
Molecular Formula
C₇H₆Cl₂N₂S
Molecular Mass
221.10694
Exact Mass
219.96287456
Charge
0
InChI
InChI=1S/C7H6Cl2N2S/c8-4-1-2-5(9)6(3-4)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKey
UQCOANNCPUOZNW-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1cc(Cl)ccc1Cl
Isomeric Smiles
N(C(=S)N)c1c(ccc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
9.13838
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.9752748
LogD (pH = 7.4)
2.967904
Log P
2.9753697
Molar Refractivity
57.1982
Polarizability
21.633762
Polar Surface Area
38.05
Rotatable Bonds
1
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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