Molecule

ID:52163

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈N₄OS
Molecular Mass
218.31972
Exact Mass
218.12013222
Charge
0
InChI
InChI=1S/C8H18N4OS/c9-11-8(14)10-2-1-3-12-4-6-13-7-5-12/h1-7,9H2,(H2,10,11,14)
InChIKey
CDEOWFKHBKXPIO-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NCCCN1CCOCC1
Isomeric Smiles
NNC(=S)NCCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
14.006403
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.0557957
LogD (pH = 7.4)
-0.79310584
Log P
-0.6866601
Molar Refractivity
62.4733
Polarizability
24.092777
Polar Surface Area
62.55
Rotatable Bonds
4
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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