Molecule

ID:33214

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄O
Molecular Mass
168.19638
Exact Mass
168.10111102
Charge
0
InChI
InChI=1S/C7H12N4O/c1-5-3-6(2)11(10-5)4-7(12)9-8/h3H,4,8H2,1-2H3,(H,9,12)
InChIKey
CIUXPFMOQYTDKY-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nn1CC(=O)NN)C
Isomeric Smiles
n1(nc(cc1C)C)CC(=O)NN
Calculated Properties
JChem
Acid pKa
12.311737
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.89919424
LogD (pH = 7.4)
-0.89347595
Log P
-0.8933976
Molar Refractivity
57.0935
Polarizability
17.010406
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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