Molecule

ID:83189

General Information
Structure
Molecular Formula
C₅H₄ClN₃O₂S₂
Molecular Mass
237.68716
Exact Mass
236.94334606
Charge
0
InChI
InChI=1S/C5H4ClN3O2S2/c6-3-4(13(7,10)11)9-1-2-12-5(9)8-3/h1-2H,(H2,7,10,11)
InChIKey
ZVRHRYRTZTWAHL-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2n(c1S(=O)(=O)N)ccs2
Isomeric Smiles
n12c(c(nc1scc2)Cl)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
8.69013
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.30843967
LogD (pH = 7.4)
0.28858736
Log P
0.3087
Molar Refractivity
60.7897
Polarizability
19.539558
Polar Surface Area
77.46
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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