Molecule

ID:80657

General Information
Structure
Molecular Formula
C₁₀H₁₂N₄
Molecular Mass
188.22908
Exact Mass
188.1061964
Charge
0
InChI
InChI=1S/C10H12N4/c1-8-10(7-11)13-14(12-8)9-5-3-2-4-6-9/h2-6H,7,11H2,1H3
InChIKey
NUKMUNLDDAJKOE-UHFFFAOYSA-N
Canonic Smiles
NCc1nn(nc1C)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)nc(CN)c(n1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8434659
LogD (pH = 7.4)
-0.082525074
Log P
0.6411
Molar Refractivity
66.2103
Polarizability
21.648193
Polar Surface Area
56.73
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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