Molecule

ID:116331

General Information

Structure

Molecular Formula

C₈H₇ClOS

Molecular Mass

186.65858

Exact Mass

185.99061352

Charge

0

InChI

InChI=1S/C8H7ClOS/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3

InChIKey

AAWPBDPLOOSGGF-UHFFFAOYSA-N

Canonic Smiles

CSc1ccccc1C(=O)Cl

Isomeric Smiles

c1(C(=O)Cl)c(SC)cccc1

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.7923756

LogD (pH = 7.4)

2.7923756

Log P

2.7923756

Molar Refractivity

49.9316

Polarizability

18.966053

Polar Surface Area

17.07

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