Molecule

ID:51135

General Information

Structure

Molecular Formula

C₉H₁₃NO₂

Molecular Mass

167.20502

Exact Mass

167.09462866

Charge

0

InChI

InChI=1S/C9H13NO2/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-6,11H,10H2,1-2H3

InChIKey

PDHHRGWWLTVBAZ-UHFFFAOYSA-N

Canonic Smiles

COc1cc(ccc1N)C(O)C

Isomeric Smiles

c1c(ccc(c1OC)N)C(O)C

Calculated Properties

JChem

Acid pKa

14.860984

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

0.6119839

LogD (pH = 7.4)

0.6355647

Log P

0.63587385

Molar Refractivity

48.4563

Polarizability

18.282402

Polar Surface Area

55.48

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