Molecule

ID:50300

General Information

Structure

MolImage

Molecular Formula

C₈H₇ClO₃

Molecular Mass

186.59238

Exact Mass

186.00837176

Charge

0

InChI

InChI=1S/C8H7ClO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11)

InChIKey

JUOHBAJZQDTICO-UHFFFAOYSA-N

Canonic Smiles

COc1cccc(c1C(=O)O)Cl

Isomeric Smiles

c1(C(=O)O)c(Cl)cccc1OC

Calculated Properties

JChem

Acid pKa

2.7233362

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.62952924

LogD (pH = 7.4)

-1.4223826

Log P

2.077202

Molar Refractivity

44.5822

Polarizability

17.15263

Polar Surface Area

46.53

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