Molecule

ID:8449

General Information

Structure

MolImage

Molecular Formula

C₉H₉N

Molecular Mass

131.17446

Exact Mass

131.07349929

Charge

0

InChI

InChI=1S/C9H9N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,1-2H3

InChIKey

YFKRLZLGVDDKAL-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cc(C)cc(c1)C

Isomeric Smiles

C(#N)c1cc(C)cc(c1)C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.8561847

LogD (pH = 7.4)

2.8561847

Log P

2.8561847

Molar Refractivity

41.862

Polarizability

15.710094

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