Molecule

ID:81661

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₄
Molecular Mass
166.22356
Exact Mass
166.12184647
Charge
0
InChI
InChI=1S/C8H14N4/c1-8(2,3)5-4-6(9)12-7(10)11-5/h4H,1-3H3,(H4,9,10,11,12)
InChIKey
VNQNQIXFWUDBDX-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)nc(c1)C(C)(C)C
Isomeric Smiles
n1c(nc(cc1N)C(C)(C)C)N
Calculated Properties
JChem
Acid pKa
16.999992
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.1775762
LogD (pH = 7.4)
1.0859499
Log P
1.5960337
Molar Refractivity
50.6765
Polarizability
18.101791
Polar Surface Area
77.82
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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