Molecule

ID:58587

General Information

Structure

Molecular Formula

C₉H₉NO₃

Molecular Mass

179.17266

Exact Mass

179.05824315

Charge

0

InChI

InChI=1S/C9H9NO3/c1-7(11)5-8-3-2-4-9(6-8)10(12)13/h2-4,6H,5H2,1H3

InChIKey

TYFVYHHUWTVZTM-UHFFFAOYSA-N

Canonic Smiles

CC(=O)Cc1cccc(c1)[N+](=O)[O-]

Isomeric Smiles

c1cc(cc(c1)CC(=O)C)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

14.079498

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.8806038

LogD (pH = 7.4)

1.8806037

Log P

1.8806038

Molar Refractivity

48.2414

Polarizability

17.809862

Polar Surface Area

62.89

Rotatable Bonds

3

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