Molecule

ID:6509

General Information

Structure

Molecular Formula

C₉H₆F₆O

Molecular Mass

244.1337592

Exact Mass

244.03228413

Charge

0

InChI

InChI=1S/C9H6F6O/c10-7(8(11,12)13)9(14,15)16-6-4-2-1-3-5-6/h1-5,7H

InChIKey

UOIMAHYTZWHKGZ-UHFFFAOYSA-N

Canonic Smiles

FC(C(Oc1ccccc1)(F)F)C(F)(F)F

Isomeric Smiles

c1cccc(c1)OC(C(C(F)(F)F)F)(F)F

Calculated Properties

JChem

Acid pKa

14.951047

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.8795664

LogD (pH = 7.4)

3.8795662

Log P

3.8795664

Molar Refractivity

42.8068

Polarizability

15.742675

Polar Surface Area

9.23

Rotatable Bonds

4

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