Molecule

ID:115501

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₆OS
Molecular Mass
308.4025
Exact Mass
308.14193029
Charge
0
InChI
InChI=1S/C13H20N6OS/c1-2-21-13-16-11(18-5-7-20-8-6-18)10-9-15-19(4-3-14)12(10)17-13/h9H,2-8,14H2,1H3
InChIKey
ZDBBWXARHFUMFF-UHFFFAOYSA-N
Canonic Smiles
NCCn1ncc2c1nc(SCC)nc2N1CCOCC1
Isomeric Smiles
c12c(nc(nc1N1CCOCC1)SCC)n(nc2)CCN
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.1947236
LogD (pH = 7.4)
-1.0662253
Log P
1.1109858
Molar Refractivity
97.1751
Polarizability
32.560417
Polar Surface Area
82.09
Rotatable Bonds
5
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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