Molecule
ID:121154
General Information
Molecular Formula
C₅H₈ClN₃O₃S
Molecular Mass
225.65332
Exact Mass
224.99748981
Charge
0
InChI
InChI=1S/C5H8ClN3O3S/c6-4-7-5(9-8-4)13(11,12)3-1-2-10/h10H,1-3H2,(H,7,8,9)
InChIKey
LLONQROPCVLLFY-UHFFFAOYSA-N
Canonic Smiles
OCCCS(=O)(=O)c1n[nH]c(n1)Cl
Isomeric Smiles
c1(nc([nH]n1)Cl)S(=O)(=O)CCCO
Calculated Properties
JChem
Acid pKa
4.4422216
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4411944
LogD (pH = 7.4)
-2.0470073
Log P
-0.45393398
Molar Refractivity
48.9697
Polarizability
18.836855
Polar Surface Area
95.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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