Molecule

ID:116337

General Information

Structure

Molecular Formula

C₁₀H₁₁ClOS

Molecular Mass

214.71174

Exact Mass

214.02191365

Charge

0

InChI

InChI=1S/C10H11ClOS/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7H,1-2H3

InChIKey

PVFGAHDHQNCWHZ-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.3582025

LogD (pH = 7.4)

3.3582025

Log P

3.3582025

Molar Refractivity

59.1974

Polarizability

22.63774

Polar Surface Area

17.07

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