Molecule

ID:38287

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄O
Molecular Mass
168.19638
Exact Mass
168.10111102
Charge
0
InChI
InChI=1S/C7H12N4O/c1-6(12)10-7-4-9-11(5-7)3-2-8/h4-5H,2-3,8H2,1H3,(H,10,12)
InChIKey
XMHYTDYMNUIFCM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cn(nc1)CCN
Isomeric Smiles
n1n(cc(c1)NC(=O)C)CCN
Calculated Properties
JChem
Acid pKa
11.937501
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.15831
LogD (pH = 7.4)
-3.3319523
Log P
-1.1581676
Molar Refractivity
57.7742
Polarizability
17.17236
Polar Surface Area
72.94
Rotatable Bonds
3
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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