Molecule

ID:66965

General Information

Structure

MolImage

Molecular Formula

C₈H₇ClO₂

Molecular Mass

170.59298

Exact Mass

170.01345714

Charge

0

InChI

InChI=1S/C8H7ClO2/c1-11-8-6(5-10)3-2-4-7(8)9/h2-5H,1H3

InChIKey

KAVGGMKKDUTMJP-UHFFFAOYSA-N

Canonic Smiles

COc1c(C=O)cccc1Cl

Isomeric Smiles

C(=O)c1c(c(ccc1)Cl)OC

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.1321216

LogD (pH = 7.4)

2.1321216

Log P

2.1321216

Molar Refractivity

43.91

Polarizability

16.65681

Polar Surface Area

26.3

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