Molecule

ID:78072

General Information
Structure
Molecular Formula
C₉H₉N₃
Molecular Mass
159.18786
Exact Mass
159.0796473
Charge
0
InChI
InChI=1S/C9H9N3/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-5H,6,10H2
InChIKey
MLQDMSPYHFEESM-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc2c1nccn2
Isomeric Smiles
n1c2c(ncc1)c(ccc2)CN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.5615678
LogD (pH = 7.4)
-1.6106864
Log P
0.4248468
Molar Refractivity
45.9238
Polarizability
19.476799
Polar Surface Area
51.8
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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