Molecule

ID:112348

General Information

Structure

Molecular Formula

C₁₂H₁₇NO₃

Molecular Mass

223.26828

Exact Mass

223.12084341

Charge

0

InChI

InChI=1S/C12H17NO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3

InChIKey

VLMYJULPWGTTAV-UHFFFAOYSA-N

Canonic Smiles

CCCCCCOc1ccc(cc1)[N+](=O)[O-]

Isomeric Smiles

CCCCCCOc1ccc(cc1)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

3.968595

LogD (pH = 7.4)

3.968595

Log P

3.968595

Molar Refractivity

62.9215

Polarizability

23.91388

Polar Surface Area

55.05

Rotatable Bonds

7

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity