Molecule

ID:115499

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₆S
Molecular Mass
294.41898
Exact Mass
294.16266573
Charge
0
InChI
InChI=1S/C13H22N6S/c1-3-6-15-11-10-9-16-19(7-5-14)12(10)18-13(17-11)20-8-4-2/h9H,3-8,14H2,1-2H3,(H,15,17,18)
InChIKey
LPNYOMVTWVYPAK-UHFFFAOYSA-N
Canonic Smiles
CCCNc1nc(SCCC)nc2c1cnn2CCN
Isomeric Smiles
c12c(c(nc(n1)SCCC)NCCC)cnn2CCN
Calculated Properties
JChem
Acid pKa
19.087948
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3378122
LogD (pH = 7.4)
-0.08497755
Log P
2.0960732
Molar Refractivity
97.6624
Polarizability
32.583607
Polar Surface Area
81.65
Rotatable Bonds
8
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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