Molecule

ID:9435

General Information
Structure
Molecular Formula
C₁₃H₉N
Molecular Mass
179.21726
Exact Mass
179.07349929
Charge
0
InChI
InChI=1S/C13H9N/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H
InChIKey
SYHJILPZUNKNHQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)c1ccccc1
Isomeric Smiles
c1(c2cc(ccc2)C#N)ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4765673
LogD (pH = 7.4)
3.4765673
Log P
3.4765673
Molar Refractivity
56.9158
Polarizability
23.27106
Polar Surface Area
23.79
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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