Molecule

ID:69063

General Information

Structure

MolImage

Molecular Formula

C₇H₆OS

Molecular Mass

138.18694

Exact Mass

138.01393581

Charge

0

InChI

InChI=1S/C7H6OS/c8-6-2-1-5-3-4-9-7(5)6/h3-4H,1-2H2

InChIKey

QHZITEHQKWPDJE-UHFFFAOYSA-N

Canonic Smiles

O=C1CCc2c1scc2

Isomeric Smiles

c12c(ccs1)CCC2=O

Calculated Properties

JChem

Acid pKa

14.707938

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.7494373

LogD (pH = 7.4)

1.7494373

Log P

1.7494373

Molar Refractivity

36.6156

Polarizability

13.855582

Polar Surface Area

17.07

Rotatable Bonds

0

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