Molecule

ID:44274

General Information
Structure
Molecular Formula
C₇H₆Cl₂N₂S
Molecular Mass
221.10694
Exact Mass
219.96287456
Charge
0
InChI
InChI=1S/C7H6Cl2N2S/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKey
HSWCDFOASWNGOM-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cc1Cl)Cl
Isomeric Smiles
C(=S)(Nc1c(cc(cc1)Cl)Cl)N
Calculated Properties
JChem
Acid pKa
9.2721
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.9752998
LogD (pH = 7.4)
2.9698687
Log P
2.9753697
Molar Refractivity
57.1982
Polarizability
21.635162
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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