Molecule

ID:85886

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂OS₃
Molecular Mass
220.33552
Exact Mass
219.97987589
Charge
0
InChI
InChI=1S/C6H8N2OS3/c1-10-5-3(4(7)9)6(11-2)12-8-5/h1-2H3,(H2,7,9)
InChIKey
BCSXDEAYNLDINS-UHFFFAOYSA-N
Canonic Smiles
CSc1snc(c1C(=O)N)SC
Isomeric Smiles
n1c(c(c(s1)SC)C(=O)N)SC
Calculated Properties
JChem
Acid pKa
12.295332
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8103852
LogD (pH = 7.4)
1.8103923
Log P
1.8103874
Molar Refractivity
56.0686
Polarizability
20.852741
Polar Surface Area
55.98
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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