Molecule

ID:52316

General Information

Structure

MolImage

Molecular Formula

C₈H₆ClNS

Molecular Mass

183.65794

Exact Mass

182.99094788

Charge

0

InChI

InChI=1S/C8H6ClNS/c9-8-3-1-2-7(4-8)5-11-6-10/h1-4H,5H2

InChIKey

PZXHWNKSYWWTLT-UHFFFAOYSA-N

Canonic Smiles

N#CSCc1cccc(c1)Cl

Isomeric Smiles

C(c1cc(ccc1)Cl)SC#N

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.117502

LogD (pH = 7.4)

3.117502

Log P

3.117502

Molar Refractivity

49.4648

Polarizability

18.819695

Polar Surface Area

23.79

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