Molecule

ID:110413

General Information
Structure
Molecular Formula
C₁₅H₁₂N₂O
Molecular Mass
236.26858
Exact Mass
236.09496301
Charge
0
InChI
InChI=1S/C15H12N2O/c1-18-15-8-6-14(7-9-15)17-11-13-4-2-12(10-16)3-5-13/h2-9,11H,1H3
InChIKey
ASVSTYQWCPHCFY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/N=C/c1ccc(cc1)C#N
Isomeric Smiles
COc1ccc(cc1)/N=C/c1ccc(cc1)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5447545
LogD (pH = 7.4)
3.5459168
Log P
3.5459316
Molar Refractivity
73.5724
Polarizability
26.818071
Polar Surface Area
45.38
Rotatable Bonds
3
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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