Molecule

ID:61392

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃
Molecular Mass
195.21996
Exact Mass
195.0796473
Charge
0
InChI
InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
InChIKey
BOUOQESVDURNSB-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cn1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)c1cnccc1
Calculated Properties
JChem
Acid pKa
11.232799
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9552741
LogD (pH = 7.4)
2.064956
Log P
2.0666018
Molar Refractivity
67.9132
Polarizability
24.112494
Polar Surface Area
41.57
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
No Data Available
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Molecule Details
References
Bioactivity
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