Molecule

ID:67580

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃
Molecular Mass
147.17716
Exact Mass
147.0796473
Charge
0
InChI
InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)
InChIKey
UJYKXBDYOPPOCY-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc([nH]2)C
Isomeric Smiles
Nc1cc2nc([nH]c2cc1)C
Calculated Properties
JChem
Acid pKa
13.6492605
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.8272304
LogD (pH = 7.4)
0.029085806
Log P
0.55364275
Molar Refractivity
44.1096
Polarizability
17.565441
Polar Surface Area
54.7
Rotatable Bonds
0
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
No Data Available
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Molecule Details
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References
Bioactivity
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