Molecule

ID:67147

General Information

Structure

MolImage

Molecular Formula

C₆H₄ClNO₃

Molecular Mass

173.55386

Exact Mass

172.98797067

Charge

0

InChI

InChI=1S/C6H4ClNO3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H

InChIKey

QBGLHYQUZJDZOO-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cccc(c1Cl)O

Isomeric Smiles

c1(c(c(ccc1)[N+](=O)[O-])Cl)O

Calculated Properties

JChem

Acid pKa

6.6411266

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.183677

LogD (pH = 7.4)

1.4057307

Log P

2.2137094

Molar Refractivity

39.1642

Polarizability

14.8695

Polar Surface Area

63.37

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