Molecule

ID:58602

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄O
Molecular Mass
168.19638
Exact Mass
168.10111102
Charge
0
InChI
InChI=1S/C7H12N4O/c1-3-11-4-6(5(2)10-11)7(12)9-8/h4H,3,8H2,1-2H3,(H,9,12)
InChIKey
XVABQBAMZSUCNI-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cn(nc1C)CC
Isomeric Smiles
c1c(c(nn1CC)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.939193
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.55735147
LogD (pH = 7.4)
-0.5565626
Log P
-0.5565514
Molar Refractivity
57.864
Polarizability
16.807314
Polar Surface Area
72.94
Rotatable Bonds
2
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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