Molecule

ID:76339

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₅
Molecular Mass
197.19608
Exact Mass
197.07014525
Charge
0
InChI
InChI=1S/C10H7N5/c11-5-7-6-14-10(15-9(7)12)8-3-1-2-4-13-8/h1-4,6H,(H2,12,14,15)
InChIKey
LCQNWAJTDIKVMZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(nc1N)c1ccccn1
Isomeric Smiles
n1c(nc(c(c1)C#N)N)c1ncccc1
Calculated Properties
JChem
Acid pKa
18.108387
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.2506334
LogD (pH = 7.4)
1.2506831
Log P
1.2506837
Molar Refractivity
66.34
Polarizability
20.8968
Polar Surface Area
88.48
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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