Molecule

ID:115206

General Information

Structure

MolImage

Molecular Formula

C₁₃H₁₂N₂

Molecular Mass

196.24778

Exact Mass

196.10004839

Charge

0

InChI

InChI=1S/C13H12N2/c14-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/h1-7,15H,8,14H2

InChIKey

AYZJZUJDZLZKJJ-UHFFFAOYSA-N

Canonic Smiles

NCc1ccc2c(c1)c1ccccc1[nH]2

Isomeric Smiles

[nH]1c2c(c3c1cccc3)cc(cc2)CN

Calculated Properties

JChem

Acid pKa

14.945572

H Acceptors

1

H Donor

2

LogD (pH = 5.5)

-0.76016766

LogD (pH = 7.4)

0.25850087

Log P

2.216654

Molar Refractivity

61.9456

Polarizability

26.663221

Polar Surface Area

41.81

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