Molecule

ID:68605

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂
Molecular Mass
118.13594
Exact Mass
118.0530982
Charge
0
InChI
InChI=1S/C7H6N2/c1-6-2-3-9-7(4-6)5-8/h2-4H,1H3
InChIKey
LQAWSWUFSHYCHP-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(ncc1)C#N
Isomeric Smiles
c1(cc(ccn1)C)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.510861
LogD (pH = 7.4)
1.5109403
Log P
1.5109413
Molar Refractivity
34.2919
Polarizability
13.028185
Polar Surface Area
36.68
Rotatable Bonds
0
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
References
Bioactivity
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