Molecule

ID:88046

General Information
Structure
Molecular Formula
C₇H₁₆N₄O
Molecular Mass
172.22814
Exact Mass
172.13241115
Charge
0
InChI
InChI=1S/C7H16N4O/c1-10-3-4-11(2)6(5-10)7(12)9-8/h6H,3-5,8H2,1-2H3,(H,9,12)
InChIKey
JJMSAGIZUUNTQG-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1C(=O)NN)C
Isomeric Smiles
N1(C(CN(CC1)C)C(=O)NN)C
Calculated Properties
JChem
Acid pKa
12.966847
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-4.0364976
LogD (pH = 7.4)
-2.2616327
Log P
-1.3761897
Molar Refractivity
48.1744
Polarizability
18.591217
Polar Surface Area
61.6
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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