Molecule

ID:13488

General Information

Structure

Molecular Formula

C₁₂H₁₂N₂

Molecular Mass

184.23708

Exact Mass

184.10004839

Charge

0

InChI

InChI=1S/C12H12N2/c1-2-4-12(5-3-1)14-10-11-6-8-13-9-7-11/h1-9,14H,10H2

InChIKey

IRJVUOQNBSTXGA-UHFFFAOYSA-N

Canonic Smiles

c1ccc(cc1)NCc1ccncc1

Isomeric Smiles

c1ccc(cc1)NCc1ccncc1

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.8326174

LogD (pH = 7.4)

1.9510616

Log P

1.9528246

Molar Refractivity

58.7075

Polarizability

22.037785

Polar Surface Area

24.92

Rotatable Bonds

3

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