Molecule

ID:72090

General Information

Structure

Molecular Formula

C₉H₉ClFNO

Molecular Mass

201.6252632

Exact Mass

201.03566981

Charge

0

InChI

InChI=1S/C9H9ClFNO/c1-6(10)9(13)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,13)

InChIKey

WIDIGWZTSCBRNS-UHFFFAOYSA-N

Canonic Smiles

CC(C(=O)Nc1ccc(cc1)F)Cl

Isomeric Smiles

C(=O)(Nc1ccc(F)cc1)C(Cl)C

Calculated Properties

JChem

Acid pKa

13.561083

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.4597661

LogD (pH = 7.4)

2.459766

Log P

2.4597661

Molar Refractivity

50.3845

Polarizability

18.617378

Polar Surface Area

29.1

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