Molecule

ID:76672

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₅
Molecular Mass
199.21196
Exact Mass
199.08579531
Charge
0
InChI
InChI=1S/C10H9N5/c11-6-9-10(12)15(14-13-9)7-8-4-2-1-3-5-8/h1-5H,7,12H2
InChIKey
XWQIUVCDURLODQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nnn(c1N)Cc1ccccc1
Isomeric Smiles
n1nc(c(n1Cc1ccccc1)N)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2470126
LogD (pH = 7.4)
1.2470146
Log P
1.2470148
Molar Refractivity
67.2343
Polarizability
20.59718
Polar Surface Area
80.52
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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