Molecule

ID:15534

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃
Molecular Mass
195.21996
Exact Mass
195.0796473
Charge
0
InChI
InChI=1S/C12H9N3/c1-2-4-12-11(3-1)10(5-6-13-12)9-7-14-15-8-9/h1-8H,(H,14,15)
InChIKey
PJKFKLYKZFIEHG-UHFFFAOYSA-N
Canonic Smiles
n1[nH]cc(c1)c1ccnc2c1cccc2
Isomeric Smiles
n1ccc(c2ccccc12)c1cn[nH]c1
Calculated Properties
JChem
Acid pKa
14.375511
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0713754
LogD (pH = 7.4)
2.0821702
Log P
2.0823097
Molar Refractivity
58.8029
Polarizability
24.852306
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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