Molecule

ID:97616

General Information

Structure

Molecular Formula

C₆H₆FN

Molecular Mass

111.1169432

Exact Mass

111.04842742

Charge

0

InChI

InChI=1S/C6H6FN/c1-5-6(7)3-2-4-8-5/h2-4H,1H3

InChIKey

IRIHSZDBTACXCT-UHFFFAOYSA-N

Canonic Smiles

Fc1cccnc1C

Isomeric Smiles

n1c(c(ccc1)F)C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.023488

LogD (pH = 7.4)

1.0295674

Log P

1.0296454

Molar Refractivity

28.709

Polarizability

10.87044

Polar Surface Area

12.89

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