Molecule

ID:102005

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂S₃
Molecular Mass
204.33612
Exact Mass
203.98496127
Charge
0
InChI
InChI=1S/C6H8N2S3/c9-5-7-8-6(11-5)10-3-4-1-2-4/h4H,1-3H2,(H,7,9)
InChIKey
RRISNQKVUMJONS-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(s1)SCC1CC1
Isomeric Smiles
s1c(nnc1S)SCC1CC1
Calculated Properties
JChem
Acid pKa
6.6841526
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.48855
LogD (pH = 7.4)
1.800053
Log P
2.5150156
Molar Refractivity
53.0957
Polarizability
20.072079
Polar Surface Area
25.78
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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