Molecule

ID:18198

General Information
Structure
MolImage
Molecular Formula
C₂H₂ClN₃O₂S
Molecular Mass
167.57418
Exact Mass
166.955625
Charge
0
InChI
InChI=1S/C2H2ClN3O2S/c3-9(7,8)2-4-1-5-6-2/h1H,(H,4,5,6)
InChIKey
KRGDHNPMWOBKPN-UHFFFAOYSA-N
Canonic Smiles
ClS(=O)(=O)c1[nH]cnn1
Isomeric Smiles
c1(S(=O)(=O)Cl)[nH]cnn1
Calculated Properties
JChem
Acid pKa
3.721626
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1717976
LogD (pH = 7.4)
-1.3866622
Log P
0.2214632
Molar Refractivity
32.587
Polarizability
12.663435
Polar Surface Area
75.71
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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