Molecule

ID:94693

General Information

Structure

Molecular Formula

C₈H₆F₄

Molecular Mass

178.1268528

Exact Mass

178.04056307

Charge

0

InChI

InChI=1S/C8H6F4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7-8H

InChIKey

AIWAUVIVGXKCEZ-UHFFFAOYSA-N

Canonic Smiles

FC(c1ccccc1C(F)F)F

Isomeric Smiles

FC(c1c(cccc1)C(F)F)F

Calculated Properties

JChem

H Acceptors

0

H Donor

0

LogD (pH = 5.5)

2.7514217

LogD (pH = 7.4)

2.7514217

Log P

2.7514217

Molar Refractivity

36.226

Polarizability

13.179518

Polar Surface Area

0.0

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