Molecule

ID:46076

General Information

Structure

Molecular Formula

C₉H₁₀N₂O₃

Molecular Mass

194.1873

Exact Mass

194.06914219

Charge

0

InChI

InChI=1S/C9H10N2O3/c12-11(13)7-1-3-8(4-2-7)14-9-5-10-6-9/h1-4,9-10H,5-6H2

InChIKey

DPNOWKDVXBTCMX-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc(cc1)OC1CNC1

Isomeric Smiles

[N+](=O)(c1ccc(OC2CNC2)cc1)[O-]

Calculated Properties

JChem

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-1.542701

LogD (pH = 7.4)

0.12239197

Log P

1.2793975

Molar Refractivity

50.2715

Polarizability

19.221817

Polar Surface Area

67.08

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