Molecule

ID:67100

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄
Molecular Mass
176.21838
Exact Mass
176.1061964
Charge
0
InChI
InChI=1S/C9H12N4/c10-5-7-6-13(12-9(7)11)8-3-1-2-4-8/h6,8H,1-4H2,(H2,11,12)
InChIKey
JWFXBAXRJTXECX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(nc1N)C1CCCC1
Isomeric Smiles
n1(nc(c(c1)C#N)N)C1CCCC1
Calculated Properties
JChem
Acid pKa
18.177858
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3766178
LogD (pH = 7.4)
1.3774252
Log P
1.3774354
Molar Refractivity
62.1101
Polarizability
18.50825
Polar Surface Area
67.63
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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