Molecule

ID:113463

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃
Molecular Mass
171.19856
Exact Mass
171.0796473
Charge
0
InChI
InChI=1S/C10H9N3/c11-6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-2,4-5,8H,3,7H2
InChIKey
HCNGGCURDWJVBE-UHFFFAOYSA-N
Canonic Smiles
N#CCCn1cnc2c1cccc2
Isomeric Smiles
n1cn(c2c1cccc2)CCC#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9537435
LogD (pH = 7.4)
1.2498709
Log P
1.256125
Molar Refractivity
49.6285
Polarizability
20.032406
Polar Surface Area
41.61
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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