Molecule

ID:94015

General Information

Structure

Molecular Formula

C₇H₅ClFNO

Molecular Mass

173.5721032

Exact Mass

173.00436969

Charge

0

InChI

InChI=1S/C7H5ClFNO/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,(H2,10,11)

InChIKey

DNVHMQCMCUGHMJ-UHFFFAOYSA-N

Canonic Smiles

NC(=O)c1cccc(c1Cl)F

Isomeric Smiles

O=C(c1c(c(ccc1)F)Cl)N

Calculated Properties

JChem

Acid pKa

12.62976

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.5706327

LogD (pH = 7.4)

1.570635

Log P

1.5706327

Molar Refractivity

40.1576

Polarizability

14.879443

Polar Surface Area

43.09

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