Molecule

ID:58300

General Information

Structure

MolImage

Molecular Formula

C₄H₁₂N₂O₂S

Molecular Mass

152.21528

Exact Mass

152.06194863

Charge

0

InChI

InChI=1S/C4H12N2O2S/c1-9(7,8)6-4-2-3-5/h6H,2-5H2,1H3

InChIKey

VFSHLEHNCCVYOM-UHFFFAOYSA-N

Canonic Smiles

NCCCNS(=O)(=O)C

Isomeric Smiles

S(=O)(=O)(NCCCN)C

Calculated Properties

JChem

Acid pKa

11.980184

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-5.0570126

LogD (pH = 7.4)

-4.3312874

Log P

-2.0485976

Molar Refractivity

35.7788

Polarizability

14.991998

Polar Surface Area

72.19

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