Molecule

ID:68348

General Information

Structure

MolImage

Molecular Formula

C₅H₃ClN₂O₂

Molecular Mass

158.54252

Exact Mass

157.98830503

Charge

0

InChI

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

InChIKey

CWLVEHGKYCYAIO-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccncc1Cl

Isomeric Smiles

c1c(c(ccn1)[N+](=O)[O-])Cl

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.2996018

LogD (pH = 7.4)

1.2996023

Log P

1.2996023

Molar Refractivity

35.0264

Polarizability

13.368929

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