Molecule

ID:26954

General Information

Structure

MolImage

Molecular Formula

C₄H₄ClN₃O₂

Molecular Mass

161.54646

Exact Mass

160.99920406

Charge

0

InChI

InChI=1S/C4H4ClN3O2/c5-3-7-2-4(1-6-7)8(9)10/h1-2H,3H2

InChIKey

VOMLVVLUSBRAEF-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cn(nc1)CCl

Isomeric Smiles

c1([N+](=O)[O-])cn(nc1)CCl

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

0.9548461

LogD (pH = 7.4)

0.95484704

Log P

0.95484704

Molar Refractivity

46.9255

Polarizability

12.933817

Polar Surface Area

63.64

Rotatable Bonds

2

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