Molecule

ID:35367

General Information

Structure

Molecular Formula

C₉H₁₃NOS

Molecular Mass

183.27062

Exact Mass

183.07178504

Charge

0

InChI

InChI=1S/C9H13NOS/c11-9(3-5-10-6-4-9)8-2-1-7-12-8/h1-2,7,10-11H,3-6H2

InChIKey

BYSHXPGDGVBPHI-UHFFFAOYSA-N

Canonic Smiles

OC1(CCNCC1)c1cccs1

Isomeric Smiles

c1(C2(CCNCC2)O)sccc1

Calculated Properties

JChem

Acid pKa

13.608804

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-2.4487891

LogD (pH = 7.4)

-1.1958748

Log P

0.68630433

Molar Refractivity

49.8098

Polarizability

19.603687

Polar Surface Area

32.26

Rotatable Bonds

1

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