Molecule

ID:87349

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃
Molecular Mass
195.21996
Exact Mass
195.0796473
Charge
0
InChI
InChI=1S/C12H9N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-8H,(H,14,15)
InChIKey
YNFBMDWHEHETJW-UHFFFAOYSA-N
Canonic Smiles
c1ccc(nc1)c1nc2c([nH]1)cccc2
Isomeric Smiles
[nH]1c(nc2c1cccc2)c1ncccc1
Calculated Properties
JChem
Acid pKa
10.486802
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4522097
LogD (pH = 7.4)
2.4521372
Log P
2.4524522
Molar Refractivity
67.5412
Polarizability
24.119684
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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