Molecule

ID:67460

General Information

Structure

MolImage

Molecular Formula

C₇H₆ClNO₂

Molecular Mass

171.58104

Exact Mass

171.00870612

Charge

0

InChI

InChI=1S/C7H6ClNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3

InChIKey

JLDKNVUJLUGIBQ-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1c(C)cccc1Cl

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

3.0306962

LogD (pH = 7.4)

3.0306962

Log P

3.0306962

Molar Refractivity

42.2245

Polarizability

15.920358

Polar Surface Area

43.14

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