Molecule

ID:3441

General Information

Structure

Molecular Formula

C₃H₄F₃NO₂

Molecular Mass

143.0645696

Exact Mass

143.01941303

Charge

0

InChI

InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m1/s1

InChIKey

HMJQKIDUCWWIBW-PVQJCKRUSA-N

Canonic Smiles

N[C@@H](C(F)(F)F)C(=O)O

Isomeric Smiles

N[C@H](C(=O)O)C(F)(F)F

Calculated Properties

JChem

Acid pKa

1.0226965

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-2.4609828

LogD (pH = 7.4)

-3.4492784

Log P

-1.6682074

Molar Refractivity

21.1988

Polarizability

8.302105

Polar Surface Area

63.32

Rotatable Bonds

2

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-1.0

LOG S

-0.91

Solubility (Water)

1.76e+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