Molecule

ID:41541

General Information

Structure

Molecular Formula

C₉H₆O₂S

Molecular Mass

178.20774

Exact Mass

178.00885043

Charge

0

InChI

InChI=1S/C9H6O2S/c10-5-8-1-2-9(11-8)7-3-4-12-6-7/h1-6H

InChIKey

GYMRFFNBNAMYNM-UHFFFAOYSA-N

Canonic Smiles

O=Cc1ccc(o1)c1cscc1

Isomeric Smiles

c1(c2cscc2)oc(cc1)C=O

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.0936632

LogD (pH = 7.4)

2.0936632

Log P

2.0936632

Molar Refractivity

47.1524

Polarizability

18.705578

Polar Surface Area

30.21

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