Molecule

ID:88652

General Information
Structure
Molecular Formula
C₁₁H₈N₄
Molecular Mass
196.20802
Exact Mass
196.07489628
Charge
0
InChI
InChI=1S/C11H8N4/c1-2-4-12-10(3-1)9-7-14-11-13-5-6-15(11)8-9/h1-8H
InChIKey
ZSMBNIJMCBUHON-UHFFFAOYSA-N
Canonic Smiles
c1ccc(nc1)c1cnc2n(c1)ccn2
Isomeric Smiles
n1cc(cn2c1ncc2)c1ccccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.6096041
LogD (pH = 7.4)
0.6225311
Log P
0.6226982
Molar Refractivity
57.3969
Polarizability
22.481585
Polar Surface Area
43.08
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
No Data Available
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Molecule Details
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References
Bioactivity
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