Molecule

ID:35441

General Information

Structure

Molecular Formula

C₈H₉FN₂O

Molecular Mass

168.1682632

Exact Mass

168.06989114

Charge

0

InChI

InChI=1S/C8H9FN2O/c1-5-2-3-6(4-7(5)9)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)

InChIKey

IJKHDRBSWLCCDJ-UHFFFAOYSA-N

Canonic Smiles

NNC(=O)c1ccc(c(c1)F)C

Isomeric Smiles

C(=O)(c1cc(c(cc1)C)F)NN

Calculated Properties

JChem

Acid pKa

14.068739

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.1826595

LogD (pH = 7.4)

1.1835227

Log P

1.1835338

Molar Refractivity

44.8781

Polarizability

16.063593

Polar Surface Area

55.12

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