Molecule

ID:25054

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃
Molecular Mass
159.18786
Exact Mass
159.0796473
Charge
0
InChI
InChI=1S/C9H9N3/c10-12-9-5-1-4-8-7(9)3-2-6-11-8/h1-6,12H,10H2
InChIKey
YZKWEHGEHPCODG-UHFFFAOYSA-N
Canonic Smiles
NNc1cccc2c1cccn2
Isomeric Smiles
c12c(NN)cccc1nccc2
Calculated Properties
JChem
Acid pKa
19.606075
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2500856
LogD (pH = 7.4)
1.5177938
Log P
1.5225431
Molar Refractivity
49.686
Polarizability
19.56335
Polar Surface Area
50.94
Rotatable Bonds
1
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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