Molecule

ID:61393

General Information
Structure
Molecular Formula
C₁₂H₉N₃
Molecular Mass
195.21996
Exact Mass
195.0796473
Charge
0
InChI
InChI=1S/C12H9N3/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)
InChIKey
UYWWLYCGNNCLKE-UHFFFAOYSA-N
Canonic Smiles
n1ccc(cc1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)c1ccncc1
Calculated Properties
JChem
Acid pKa
11.419464
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9135852
LogD (pH = 7.4)
2.0643034
Log P
2.0666018
Molar Refractivity
67.9132
Polarizability
24.109293
Polar Surface Area
41.57
Rotatable Bonds
1
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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