Molecule

ID:33538

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄
Molecular Mass
184.19732
Exact Mass
184.07489628
Charge
0
InChI
InChI=1S/C10H8N4/c11-7-6-9-12-10(14-13-9)8-4-2-1-3-5-8/h1-5H,6H2,(H,12,13,14)
InChIKey
DDXUUSTVPHVENY-UHFFFAOYSA-N
Canonic Smiles
N#CCc1nnc([nH]1)c1ccccc1
Isomeric Smiles
n1c([nH]c(n1)CC#N)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.197287
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9914588
LogD (pH = 7.4)
0.93894726
Log P
0.99233645
Molar Refractivity
64.0947
Polarizability
20.052946
Polar Surface Area
65.36
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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