Molecule

ID:110432

General Information

Structure

MolImage

Molecular Formula

C₆H₁₁NO₃S

Molecular Mass

177.22144

Exact Mass

177.04596422

Charge

0

InChI

InChI=1S/C6H11NO3S/c1-2-10-6(9)4-11-3-5(7)8/h2-4H2,1H3,(H2,7,8)

InChIKey

ZCEFPIFIFCHBBY-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)CSCC(=O)N

Isomeric Smiles

CCOC(=O)CSCC(=O)N

Calculated Properties

JChem

Acid pKa

15.9041195

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.74736226

LogD (pH = 7.4)

-0.74736226

Log P

-0.74736226

Molar Refractivity

42.696

Polarizability

16.908424

Polar Surface Area

69.39

Rotatable Bonds

6

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

References

Bioactivity