Molecule

ID:14744

General Information
Structure
Molecular Formula
C₉H₉N₃
Molecular Mass
159.18786
Exact Mass
159.0796473
Charge
0
InChI
InChI=1S/C9H9N3/c1-2-4-8-7(3-1)11-9-10-5-6-12(8)9/h1-4H,5-6H2,(H,10,11)
InChIKey
DSOYHAWYIJNVGK-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)n1CCNc1n2
Isomeric Smiles
n12c3c(nc1NCC2)cccc3
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.3966987
LogD (pH = 7.4)
1.378462
Log P
1.4686832
Molar Refractivity
47.5633
Polarizability
18.67001
Polar Surface Area
29.85
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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