Molecule

ID:61804

General Information

Structure

MolImage

Molecular Formula

C₇H₆ClNO₂

Molecular Mass

171.58104

Exact Mass

171.00870612

Charge

0

InChI

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

InChIKey

TVUWLLCWQGXPSH-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1cncc(c1)Cl

Isomeric Smiles

c1(cncc(c1)C(=O)OC)Cl

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.3630611

LogD (pH = 7.4)

1.3630946

Log P

1.363095

Molar Refractivity

40.7312

Polarizability

15.813801

Polar Surface Area

39.19

Rotatable Bonds

2

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