Molecule

ID:78232

General Information

Structure

Molecular Formula

C₉H₅N

Molecular Mass

127.1427

Exact Mass

127.04219917

Charge

0

InChI

InChI=1S/C9H5N/c1-2-8-5-3-4-6-9(8)7-10/h1,3-6H

InChIKey

LZSDQLUEGYXDCW-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccccc1C#C

Isomeric Smiles

N#Cc1c(cccc1)C#C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.9801773

LogD (pH = 7.4)

1.9801773

Log P

1.9801773

Molar Refractivity

36.9519

Polarizability

14.754983

Polar Surface Area

23.79

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

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Molecule Details

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References

Bioactivity