Molecule

ID:66749

General Information

Structure

MolImage

Molecular Formula

C₅H₃ClN₂O₂

Molecular Mass

158.54252

Exact Mass

157.98830503

Charge

0

InChI

InChI=1S/C5H3ClN2O2/c6-4-1-2-7-5(3-4)8(9)10/h1-3H

InChIKey

YPKBJRKFGYVURL-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc(Cl)ccn1

Isomeric Smiles

c1(cc(ccn1)Cl)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.8940598

LogD (pH = 7.4)

1.8940598

Log P

1.8940598

Molar Refractivity

35.3399

Polarizability

13.338858

Polar Surface Area

56.03

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