Molecule

ID:54306

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇N₃
Molecular Mass
181.19338
Exact Mass
181.06399724
Charge
0
InChI
InChI=1S/C11H7N3/c12-8-10-11(14-7-6-13-10)9-4-2-1-3-5-9/h1-7H
InChIKey
VQAOGHCFFZEABS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nccnc1c1ccccc1
Isomeric Smiles
c1cnc(c(n1)C#N)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8129232
LogD (pH = 7.4)
1.8129232
Log P
1.8129232
Molar Refractivity
51.858
Polarizability
21.373487
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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