Molecule

ID:19952

General Information

Structure

Molecular Formula

C₉H₁₂FNO₂

Molecular Mass

185.1954832

Exact Mass

185.08520685

Charge

0

InChI

InChI=1S/C9H12FNO2/c1-12-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,11H2,1H3

InChIKey

ADKLFZDWFZAEST-UHFFFAOYSA-N

Canonic Smiles

COCCOc1ccc(cc1N)F

Isomeric Smiles

c1(cc(ccc1OCCOC)F)N

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.0802575

LogD (pH = 7.4)

1.0823483

Log P

1.082375

Molar Refractivity

48.4815

Polarizability

18.072004

Polar Surface Area

44.48

Rotatable Bonds

4

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