Molecule

ID:118259

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₂O₂S

Molecular Mass

196.26608

Exact Mass

196.05580062

Charge

0

InChI

InChI=1S/C10H12O2S/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7H,1-2H3,(H,11,12)

InChIKey

OPAFGGLXKOKGCI-UHFFFAOYSA-N

Canonic Smiles

CC(Sc1cccc(c1)C(=O)O)C

Isomeric Smiles

C(=O)(c1cc(SC(C)C)ccc1)O

Calculated Properties

JChem

Acid pKa

3.9507616

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.2680644

LogD (pH = 7.4)

-0.36175448

Log P

2.824873

Molar Refractivity

55.3389

Polarizability

21.217745

Polar Surface Area

37.3

Rotatable Bonds

3

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