Molecule

ID:2541

General Information

Structure

Molecular Formula

C₅H₇FO₃

Molecular Mass

134.1056832

Exact Mass

134.0379223

Charge

0

InChI

InChI=1S/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)

InChIKey

MBVLGMJBSFUHKW-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCC(=O)CF

Isomeric Smiles

OC(=O)CCC(=O)CF

Calculated Properties

JChem

Acid pKa

4.082533

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-1.4254365

LogD (pH = 7.4)

-3.1048508

Log P

0.0049862834

Molar Refractivity

27.0982

Polarizability

10.514236

Polar Surface Area

54.37

Rotatable Bonds

4

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.31

LOG S

-0.56

Solubility (Water)

3.69e+01 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity