Molecule

ID:84436

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₄S
Molecular Mass
198.28856
Exact Mass
198.09391747
Charge
0
InChI
InChI=1S/C8H14N4S/c1-4-13-8-11-6(5(2)3)10-7(9)12-8/h5H,4H2,1-3H3,(H2,9,10,11,12)
InChIKey
LIORILRPGNCYII-UHFFFAOYSA-N
Canonic Smiles
CCSc1nc(nc(n1)N)C(C)C
Isomeric Smiles
n1c(nc(nc1C(C)C)N)SCC
Calculated Properties
JChem
Acid pKa
15.62405
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8387506
LogD (pH = 7.4)
2.8601656
Log P
2.8604457
Molar Refractivity
58.4965
Polarizability
21.004103
Polar Surface Area
64.69
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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