Molecule

ID:51466

General Information

Structure

MolImage

Molecular Formula

C₉H₅ClOS

Molecular Mass

196.6534

Exact Mass

195.97496346

Charge

0

InChI

InChI=1S/C9H5ClOS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-5H

InChIKey

ZKNZDTHWZYRQIH-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc2c(s1)ccc(c2)Cl

Isomeric Smiles

s1c(cc2c1ccc(c2)Cl)C=O

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.298257

LogD (pH = 7.4)

3.298257

Log P

3.298257

Molar Refractivity

50.571

Polarizability

20.26633

Polar Surface Area

17.07

Rotatable Bonds

1

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