Molecule

ID:65375

General Information

Structure

MolImage

Molecular Formula

C₅H₉Cl₃O

Molecular Mass

191.48336

Exact Mass

189.97189795

Charge

0

InChI

InChI=1S/C5H9Cl3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2

InChIKey

VRWHPVMGJTYPLS-UHFFFAOYSA-N

Canonic Smiles

OCC(CCl)(CCl)CCl

Isomeric Smiles

C(CO)(CCl)(CCl)CCl

Calculated Properties

JChem

Acid pKa

14.996475

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.3251891

LogD (pH = 7.4)

1.325189

Log P

1.3251891

Molar Refractivity

40.8807

Polarizability

16.225655

Polar Surface Area

20.23

Rotatable Bonds

4

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