Molecule

ID:29795

General Information

Structure

Molecular Formula

C₆H₃ClF₃N

Molecular Mass

181.5429296

Exact Mass

180.99061144

Charge

0

InChI

InChI=1S/C6H3ClF3N/c7-4-2-1-3-11-5(4)6(8,9)10/h1-3H

InChIKey

IJOSVNBGIKAARU-UHFFFAOYSA-N

Canonic Smiles

Clc1cccnc1C(F)(F)F

Isomeric Smiles

c1(c(cccn1)Cl)C(F)(F)F

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.6233163

LogD (pH = 7.4)

2.6233168

Log P

2.6233168

Molar Refractivity

34.3076

Polarizability

12.756645

Polar Surface Area

12.89

Rotatable Bonds

1

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