Molecule

ID:83503

General Information

Structure

Molecular Formula

C₇H₇N₃O₅

Molecular Mass

213.14758

Exact Mass

213.03857034

Charge

0

InChI

InChI=1S/C7H7N3O5/c1-15-5-3-2-4(8)6(9(11)12)7(5)10(13)14/h2-3H,8H2,1H3

InChIKey

KKIFNGUMEDQAHY-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(c(c1[N+](=O)[O-])[N+](=O)[O-])N

Isomeric Smiles

[N+](=O)(c1c(ccc(c1[N+](=O)[O-])N)OC)[O-]

Calculated Properties

JChem

Acid pKa

15.62671

H Acceptors

6

H Donor

1

LogD (pH = 5.5)

1.5166168

LogD (pH = 7.4)

1.516617

Log P

1.516617

Molar Refractivity

51.871

Polarizability

17.983082

Polar Surface Area

126.89

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity