Molecule

ID:98652

General Information

Structure

Molecular Formula

C₈H₄FNO₂

Molecular Mass

165.1212632

Exact Mass

165.02260659

Charge

0

InChI

InChI=1S/C8H4FNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)

InChIKey

UQXVUTYCTZULCD-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc(c(c1)C(=O)O)F

Isomeric Smiles

OC(=O)c1c(ccc(c1)C#N)F

Calculated Properties

JChem

Acid pKa

3.0934515

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.74707174

LogD (pH = 7.4)

-1.8327624

Log P

1.6296269

Molar Refractivity

39.2522

Polarizability

14.279001

Polar Surface Area

61.09

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