Molecule

ID:52816

General Information

Structure

Molecular Formula

C₉H₆FNO

Molecular Mass

163.1484432

Exact Mass

163.04334204

Charge

0

InChI

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

InChIKey

IHTLZRUKASGYSF-UHFFFAOYSA-N

Canonic Smiles

Oc1ccnc2c1c(F)ccc2

Isomeric Smiles

c1ccc2c(c1F)c(ccn2)O

Calculated Properties

JChem

Acid pKa

10.540306

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.9696726

LogD (pH = 7.4)

1.9697231

Log P

1.9700371

Molar Refractivity

42.1766

Polarizability

17.19467

Polar Surface Area

33.12

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity