Molecule

ID:76023

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇N₃
Molecular Mass
181.19338
Exact Mass
181.06399724
Charge
0
InChI
InChI=1S/C11H7N3/c12-8-9-2-4-10(5-3-9)11-13-6-1-7-14-11/h1-7H
InChIKey
WGCKVXHOTDDNOA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)c1ncccn1
Isomeric Smiles
n1c(nccc1)c1ccc(cc1)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2516048
LogD (pH = 7.4)
2.2516747
Log P
2.2516756
Molar Refractivity
63.855
Polarizability
20.660912
Polar Surface Area
49.57
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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