Molecule

ID:121153

General Information
Structure
MolImage
Molecular Formula
C₄H₆ClN₃O₃S
Molecular Mass
211.62674
Exact Mass
210.98183975
Charge
0
InChI
InChI=1S/C4H6ClN3O3S/c5-3-6-4(8-7-3)12(10,11)2-1-9/h9H,1-2H2,(H,6,7,8)
InChIKey
BLCMMSSQAWWXDZ-UHFFFAOYSA-N
Canonic Smiles
OCCS(=O)(=O)c1n[nH]c(n1)Cl
Isomeric Smiles
c1(nc([nH]n1)Cl)S(=O)(=O)CCO
Calculated Properties
JChem
Acid pKa
4.4280353
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5110788
LogD (pH = 7.4)
-2.1075542
Log P
-0.5138937
Molar Refractivity
43.6907
Polarizability
17.04145
Polar Surface Area
95.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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