Molecule

ID:65129

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂
Molecular Mass
144.17322
Exact Mass
144.06874827
Charge
0
InChI
InChI=1S/C9H8N2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-3,11H,4-5H2
InChIKey
YABRSQUYXZGQBW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc2c1NCC2
Isomeric Smiles
c1cc(c2c(c1)CCN2)C#N
Calculated Properties
JChem
Acid pKa
18.756035
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3409333
LogD (pH = 7.4)
1.3419951
Log P
1.3420086
Molar Refractivity
45.283
Polarizability
16.175869
Polar Surface Area
35.82
Rotatable Bonds
0
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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