Molecule

ID:115497

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₆S
Molecular Mass
278.37652
Exact Mass
278.13136561
Charge
0
InChI
InChI=1S/C12H18N6S/c1-19-12-15-10(17-5-2-3-6-17)9-8-14-18(7-4-13)11(9)16-12/h8H,2-7,13H2,1H3
InChIKey
VKZFXTYZMOWWFZ-UHFFFAOYSA-N
Canonic Smiles
NCCn1ncc2c1nc(SC)nc2N1CCCC1
Isomeric Smiles
c12c(nc(nc1N1CCCC1)SC)n(nc2)CCN
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8677623
LogD (pH = 7.4)
-0.69615614
Log P
1.4822537
Molar Refractivity
90.8438
Polarizability
30.015095
Polar Surface Area
72.86
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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