Molecule

ID:50602

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄
Molecular Mass
184.19732
Exact Mass
184.07489628
Charge
0
InChI
InChI=1S/C10H8N4/c1-6-2-7-3-8(4-11)9(12)14-10(7)13-5-6/h2-3,5H,1H3,(H2,12,13,14)
InChIKey
AWOYWYUGJKKFNO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2cc(C)cnc2nc1N
Isomeric Smiles
c1(cnc2c(c1)cc(c(n2)N)C#N)C
Calculated Properties
JChem
Acid pKa
18.610685
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3732812
LogD (pH = 7.4)
1.3732817
Log P
1.3732817
Molar Refractivity
55.1719
Polarizability
20.106995
Polar Surface Area
75.59
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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