Molecule

ID:54192

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃
Molecular Mass
159.18786
Exact Mass
159.0796473
Charge
0
InChI
InChI=1S/C9H9N3/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H,10H2
InChIKey
JVKJLZRWXBUBFN-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)n1cncc1
Isomeric Smiles
n1cn(cc1)c1cccc(c1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.22422728
LogD (pH = 7.4)
0.43893123
Log P
0.4777
Molar Refractivity
58.7068
Polarizability
18.570982
Polar Surface Area
43.84
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
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References
Bioactivity
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