Molecule

ID:97024

General Information

Structure

Molecular Formula

C₉H₆FNO

Molecular Mass

163.1484432

Exact Mass

163.04334204

Charge

0

InChI

InChI=1S/C9H6FNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H

InChIKey

YHXLEKUJMPEQAJ-UHFFFAOYSA-N

Canonic Smiles

Fc1ccc(c2c1cccn2)O

Isomeric Smiles

n1cccc2c1c(ccc2F)O

Calculated Properties

JChem

Acid pKa

8.456485

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.9654146

LogD (pH = 7.4)

1.933422

Log P

1.9700371

Molar Refractivity

42.1766

Polarizability

17.200205

Polar Surface Area

33.12

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