Molecule

ID:69641

General Information

Structure

MolImage

Molecular Formula

C₉H₇NS

Molecular Mass

161.22358

Exact Mass

161.02992023

Charge

0

InChI

InChI=1S/C9H7NS/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H

InChIKey

WYKHSBAVLOPISI-UHFFFAOYSA-N

Canonic Smiles

c1ccc(cc1)c1nccs1

Isomeric Smiles

s1c(ncc1)c1ccccc1

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.6562817

LogD (pH = 7.4)

2.6568022

Log P

2.6568089

Molar Refractivity

56.368

Polarizability

18.388126

Polar Surface Area

12.89

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

No Data Available

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Molecule Details

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References

Bioactivity