Molecule

ID:66165

General Information

Structure

MolImage

Molecular Formula

C₇H₆F₃N

Molecular Mass

161.1244496

Exact Mass

161.04523386

Charge

0

InChI

InChI=1S/C7H6F3N/c1-5-4-6(2-3-11-5)7(8,9)10/h2-4H,1H3

InChIKey

VAWGXUBCGWYGEQ-UHFFFAOYSA-N

Canonic Smiles

Cc1nccc(c1)C(F)(F)F

Isomeric Smiles

c1(cc(ccn1)C(F)(F)F)C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.4557873

LogD (pH = 7.4)

1.7589402

Log P

1.7647921

Molar Refractivity

34.4663

Polarizability

12.423806

Polar Surface Area

12.89

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