Molecule

ID:14593

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄S
Molecular Mass
184.26198
Exact Mass
184.0782674
Charge
0
InChI
InChI=1S/C7H12N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,10,12)
InChIKey
UFYPTOJTJONMJG-UHFFFAOYSA-N
Canonic Smiles
Sc1nnnn1C1CCCCC1
Isomeric Smiles
n1(C2CCCCC2)c(nnn1)S
Calculated Properties
JChem
Acid pKa
7.614834
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9262432
LogD (pH = 7.4)
1.7324884
Log P
1.9294394
Molar Refractivity
62.0319
Polarizability
18.73099
Polar Surface Area
43.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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