Molecule

ID:59137

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄O
Molecular Mass
168.19638
Exact Mass
168.10111102
Charge
0
InChI
InChI=1S/C7H12N4O/c1-5-3-9-11(4-5)6(2)7(12)10-8/h3-4,6H,8H2,1-2H3,(H,10,12)
InChIKey
WEHLEXUDQFKQLS-UHFFFAOYSA-N
Canonic Smiles
CC(n1cc(cn1)C)C(=O)NN
Isomeric Smiles
n1cc(cn1C(C(=O)NN)C)C
Calculated Properties
JChem
Acid pKa
12.293727
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.14547473
LogD (pH = 7.4)
-0.14219089
Log P
-0.14214349
Molar Refractivity
56.8874
Polarizability
17.088425
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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