Molecule

ID:100714

General Information

Structure

Molecular Formula

C₃H₃Cl₂F₃O

Molecular Mass

182.9565296

Exact Mass

181.95130474

Charge

0

InChI

InChI=1S/C3H3Cl2F3O/c4-2(5,1-9)3(6,7)8/h9H,1H2

InChIKey

YRQFIGUSKZJDFN-UHFFFAOYSA-N

Canonic Smiles

OCC(C(F)(F)F)(Cl)Cl

Isomeric Smiles

FC(F)(F)C(CO)(Cl)Cl

Calculated Properties

JChem

Acid pKa

13.027852

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.0040162

LogD (pH = 7.4)

2.0040152

Log P

2.0040162

Molar Refractivity

28.2164

Polarizability

10.67584

Polar Surface Area

20.23

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