Molecule

ID:100656

General Information

Structure

Molecular Formula

C₈H₅ClF₂O

Molecular Mass

190.5745064

Exact Mass

189.9996989

Charge

0

InChI

InChI=1S/C8H5ClF2O/c9-8(12)3-5-1-2-6(10)4-7(5)11/h1-2,4H,3H2

InChIKey

REYSRIJCIXHMLY-UHFFFAOYSA-N

Canonic Smiles

ClC(=O)Cc1ccc(cc1F)F

Isomeric Smiles

O=C(Cc1c(cc(cc1)F)F)Cl

Calculated Properties

JChem

Acid pKa

13.078632

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.4297276

LogD (pH = 7.4)

2.4297266

Log P

2.4297276

Molar Refractivity

41.6569

Polarizability

15.497933

Polar Surface Area

17.07

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