Molecule

ID:116124

General Information

Structure

MolImage

Molecular Formula

C₈H₇NOS₂

Molecular Mass

197.27728

Exact Mass

196.99690585

Charge

0

InChI

InChI=1S/C8H7NOS2/c1-10-5-3-2-4-6-7(5)9-8(11)12-6/h2-4H,1H3,(H,9,11)

InChIKey

JAZHYBLNLKNZHA-UHFFFAOYSA-N

Canonic Smiles

COc1cccc2c1nc(s2)S

Isomeric Smiles

n1c(sc2c1c(OC)ccc2)S

Calculated Properties

JChem

Acid pKa

7.425483

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.7283208

LogD (pH = 7.4)

2.4598658

Log P

2.7332578

Molar Refractivity

51.075

Polarizability

21.20736

Polar Surface Area

22.12

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity