Molecule

ID:98673

General Information

Structure

Molecular Formula

C₉H₆F₂O

Molecular Mass

168.1401464

Exact Mass

168.03867125

Charge

0

InChI

InChI=1S/C9H6F2O/c1-2-7-3-5-8(6-4-7)12-9(10)11/h1,3-6,9H

InChIKey

DBBZSMZFFFJZRP-UHFFFAOYSA-N

Canonic Smiles

FC(Oc1ccc(cc1)C#C)F

Isomeric Smiles

O(c1ccc(cc1)C#C)C(F)F

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.893168

LogD (pH = 7.4)

2.893168

Log P

2.893168

Molar Refractivity

37.7024

Polarizability

14.909948

Polar Surface Area

9.23

Rotatable Bonds

2

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