Molecule

ID:116197

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClN₂OS₂
Molecular Mass
218.68382
Exact Mass
217.93753241
Charge
0
InChI
InChI=1S/C6H3ClN2OS2/c7-4-2-1-3(12-4)5-8-9-6(11)10-5/h1-2H,(H,9,11)
InChIKey
WWBZXJCBUXONMV-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)c1ccc(s1)Cl
Isomeric Smiles
c1(oc(nn1)S)c1sc(cc1)Cl
Calculated Properties
JChem
Acid pKa
6.2368135
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2339764
LogD (pH = 7.4)
1.3011912
Log P
2.3041017
Molar Refractivity
60.4229
Polarizability
19.521008
Polar Surface Area
38.92
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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