Molecule

ID:29908

General Information

Structure

Molecular Formula

C₉H₉F₃

Molecular Mass

174.1629696

Exact Mass

174.06563495

Charge

0

InChI

InChI=1S/C9H9F3/c1-9(11,12)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3

InChIKey

YCSLUIMDPAJJIP-UHFFFAOYSA-N

Canonic Smiles

Fc1ccc(cc1)CC(F)(F)C

Isomeric Smiles

c1(ccc(cc1)F)CC(C)(F)F

Calculated Properties

JChem

H Acceptors

0

H Donor

0

LogD (pH = 5.5)

2.8130581

LogD (pH = 7.4)

2.8130581

Log P

2.8130581

Molar Refractivity

41.2456

Polarizability

14.977971

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