Molecule

ID:61805

General Information

Structure

MolImage

Molecular Formula

C₈H₈ClNO₂

Molecular Mass

185.60762

Exact Mass

185.02435618

Charge

0

InChI

InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3

InChIKey

NPPHNBKRBUSDQB-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1cncc(c1)Cl

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.7198691

LogD (pH = 7.4)

1.7199025

Log P

1.719903

Molar Refractivity

45.4798

Polarizability

17.637333

Polar Surface Area

39.19

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity