Molecule

ID:40356

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆N₄
Molecular Mass
194.19214
Exact Mass
194.05924621
Charge
0
InChI
InChI=1S/C11H6N4/c12-6-9-10(7-13)15-11(14-9)8-4-2-1-3-5-8/h1-5H,(H,14,15)
InChIKey
PGSHQANDAMACEF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1[nH]c(nc1C#N)c1ccccc1
Isomeric Smiles
c1(c(nc([nH]1)c1ccccc1)C#N)C#N
Calculated Properties
JChem
Acid pKa
7.558402
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8942748
LogD (pH = 7.4)
1.7040426
Log P
1.8975899
Molar Refractivity
65.0631
Polarizability
21.087706
Polar Surface Area
76.26
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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