Molecule

ID:37627

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₂O₂S

Molecular Mass

196.26608

Exact Mass

196.05580062

Charge

0

InChI

InChI=1S/C10H12O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

InChIKey

MNTQKBRBPNZLPM-UHFFFAOYSA-N

Canonic Smiles

CCCSc1ccccc1C(=O)O

Isomeric Smiles

c1(C(=O)O)c(SCCC)cccc1

Calculated Properties

JChem

Acid pKa

3.4150887

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.96145976

LogD (pH = 7.4)

-0.36445394

Log P

3.0345984

Molar Refractivity

55.3949

Polarizability

21.223059

Polar Surface Area

37.3

Rotatable Bonds

4

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