Molecule

ID:98367

General Information

Structure

Molecular Formula

C₆H₂F₅NO₂S

Molecular Mass

247.142596

Exact Mass

246.97264041

Charge

0

InChI

InChI=1S/C6H2F5NO2S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H2,12,13,14)

InChIKey

ZWVYQZBCSXCUOO-UHFFFAOYSA-N

Canonic Smiles

Fc1c(F)c(F)c(c(c1F)S(=O)(=O)N)F

Isomeric Smiles

Fc1c(c(c(c(c1F)F)F)F)S(=O)(=O)N

Calculated Properties

JChem

Acid pKa

5.479855

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.0305732

LogD (pH = 7.4)

0.38816884

Log P

1.2927862

Molar Refractivity

39.2979

Polarizability

15.117104

Polar Surface Area

60.16

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