Molecule

ID:65769

General Information

Structure

Molecular Formula

C₄H₄ClN₃O₂

Molecular Mass

161.54646

Exact Mass

160.99920406

Charge

0

InChI

InChI=1S/C4H4ClN3O2/c1-7-4(5)3(2-6-7)8(9)10/h2H,1H3

InChIKey

POXLZEWCWNUVDW-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cnn(c1Cl)C

Isomeric Smiles

n1cc(c(n1C)Cl)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

0.6601446

LogD (pH = 7.4)

0.6601454

Log P

0.6601454

Molar Refractivity

47.092

Polarizability

12.965825

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