Molecule

ID:91605

General Information

Structure

MolImage

Molecular Formula

C₉H₇ClO

Molecular Mass

166.60428

Exact Mass

166.01854252

Charge

0

InChI

InChI=1S/C9H7ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,7H2

InChIKey

AARLJMFYTTUPGP-UHFFFAOYSA-N

Canonic Smiles

OCC#Cc1ccc(cc1)Cl

Isomeric Smiles

OCC#Cc1ccc(cc1)Cl

Calculated Properties

JChem

Acid pKa

14.117716

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.2837846

LogD (pH = 7.4)

2.2837846

Log P

2.2837846

Molar Refractivity

43.3106

Polarizability

17.22419

Polar Surface Area

20.23

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity