Molecule

ID:114702

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₄S
Molecular Mass
198.28856
Exact Mass
198.09391747
Charge
0
InChI
InChI=1S/C8H14N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h6H,1-5,9H2,(H,11,13)
InChIKey
SAIDSKQFVRWPOQ-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1N)C1CCCCC1
Isomeric Smiles
n1(c(nnc1S)C1CCCCC1)N
Calculated Properties
JChem
Acid pKa
7.843069
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.94075483
LogD (pH = 7.4)
0.81487143
Log P
0.94274926
Molar Refractivity
58.2498
Polarizability
20.718649
Polar Surface Area
56.73
Rotatable Bonds
1
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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