Molecule

ID:61041

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₆
Molecular Mass
236.23212
Exact Mass
236.08104429
Charge
0
InChI
InChI=1S/C12H8N6/c13-6-10-11(14)18-12(17-16-10)9(7-15-18)8-4-2-1-3-5-8/h1-5,7H,14H2
InChIKey
LUTMRFQKVPAKDW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nnc2n(c1N)ncc2c1ccccc1
Isomeric Smiles
n12c(c(cn2)c2ccccc2)nnc(c1N)C#N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.82273483
LogD (pH = 7.4)
0.82273954
Log P
0.8227396
Molar Refractivity
78.0764
Polarizability
25.438866
Polar Surface Area
92.89
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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