Molecule

ID:42328

General Information
Structure
MolImage
Molecular Formula
C₅H₈ClN₃O₂S
Molecular Mass
209.65392
Exact Mass
209.00257519
Charge
0
InChI
InChI=1S/C5H8ClN3O2S/c1-3-4(12(7,10)11)5(6)9(2)8-3/h1-2H3,(H2,7,10,11)
InChIKey
NYDANSQFEDVGJL-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1S(=O)(=O)N)Cl)C
Isomeric Smiles
c1(c(n(nc1C)C)Cl)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
8.078891
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.54347014
LogD (pH = 7.4)
-0.61477935
Log P
-0.54243785
Molar Refractivity
56.5167
Polarizability
18.091312
Polar Surface Area
77.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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