Molecule

ID:118130

General Information

Structure

MolImage

Molecular Formula

C₉H₅ClN₂O₂

Molecular Mass

208.6012

Exact Mass

208.00395509

Charge

0

InChI

InChI=1S/C9H5ClN2O2/c10-7-3-4-8(12(13)14)6-2-1-5-11-9(6)7/h1-5H

InChIKey

XSJNIKQCTPVESL-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc(c2c1cccn2)Cl

Isomeric Smiles

[N+](=O)(c1c2c(nccc2)c(cc1)Cl)[O-]

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

2.674927

LogD (pH = 7.4)

2.6749294

Log P

2.6749294

Molar Refractivity

52.1088

Polarizability

20.711937

Polar Surface Area

58.71

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