Molecule

ID:77412

General Information

Structure

Molecular Formula

C₁₃H₁₁N

Molecular Mass

181.23314

Exact Mass

181.08914936

Charge

0

InChI

InChI=1S/C13H11N/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8H,7,14H2

InChIKey

FNGCZPANGGUOPU-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc2c(c1)c1ccccc1C2

Isomeric Smiles

Nc1cc2c(cc1)Cc1c2cccc1

Calculated Properties

JChem

Acid pKa

17.834105

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.8809643

LogD (pH = 7.4)

2.9097142

Log P

2.9100935

Molar Refractivity

59.5738

Polarizability

23.601173

Polar Surface Area

26.02

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity