Molecule

ID:82191

General Information

Structure

MolImage

Molecular Formula

C₆H₆N₂O₄

Molecular Mass

170.12284

Exact Mass

170.03275668

Charge

0

InChI

InChI=1S/C6H6N2O4/c1-12-6-3-2-5(8(10)11)4-7(6)9/h2-4H,1H3

InChIKey

RGAKCIBYQOYHDR-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(c[n+]1[O-])[N+](=O)[O-]

Isomeric Smiles

[n+]1(c(ccc(c1)[N+](=O)[O-])OC)[O-]

Calculated Properties

JChem

Acid pKa

19.056322

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

-0.11539264

LogD (pH = 7.4)

-0.11539264

Log P

-0.11539264

Molar Refractivity

40.6003

Polarizability

14.480472

Polar Surface Area

80.51

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity