Molecule

ID:115516

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄O
Molecular Mass
168.19638
Exact Mass
168.10111102
Charge
0
InChI
InChI=1S/C7H12N4O/c1-4(2)5-3-6(12)10-7(9-5)11-8/h3-4H,8H2,1-2H3,(H2,9,10,11,12)
InChIKey
SCZOHWHNPCHKJQ-UHFFFAOYSA-N
Canonic Smiles
NNc1nc(cc(=O)[nH]1)C(C)C
Isomeric Smiles
n1c([nH]c(=O)cc1C(C)C)NN
Calculated Properties
JChem
Acid pKa
11.201316
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.048115313
LogD (pH = 7.4)
0.07070644
Log P
0.07246275
Molar Refractivity
57.9401
Polarizability
17.17847
Polar Surface Area
79.51
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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