Molecule

ID:63279

General Information

Structure

MolImage

Molecular Formula

C₉H₉N₃O₂

Molecular Mass

191.18666

Exact Mass

191.06947654

Charge

0

InChI

InChI=1S/C9H9N3O2/c1-6-8-4-3-7(12(13)14)5-9(8)10-11(6)2/h3-5H,1-2H3

InChIKey

JHGRUPGVUMAQQU-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc2c(c1)nn(c2C)C

Isomeric Smiles

c12ccc([N+](=O)[O-])cc1nn(C)c2C

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.9159746

LogD (pH = 7.4)

1.9159784

Log P

1.9159784

Molar Refractivity

63.514

Polarizability

20.033712

Polar Surface Area

63.64

Rotatable Bonds

1

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