Molecule

ID:29979

General Information

Structure

Molecular Formula

C₈H₆F₄

Molecular Mass

178.1268528

Exact Mass

178.04056307

Charge

0

InChI

InChI=1S/C8H6F4/c1-5-2-3-6(9)4-7(5)8(10,11)12/h2-4H,1H3

InChIKey

XXLNKGOPDHIOCS-UHFFFAOYSA-N

Canonic Smiles

Fc1ccc(c(c1)C(F)(F)F)C

Isomeric Smiles

C(c1c(ccc(c1)F)C)(F)(F)F

Calculated Properties

JChem

H Acceptors

0

H Donor

0

LogD (pH = 5.5)

3.5072176

LogD (pH = 7.4)

3.5072176

Log P

3.5072176

Molar Refractivity

37.2893

Polarizability

13.102201

Polar Surface Area

0.0

Rotatable Bonds

1

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