Molecule

ID:52116

General Information

Structure

MolImage

Molecular Formula

C₉H₁₂N₂OS

Molecular Mass

196.26938

Exact Mass

196.06703401

Charge

0

InChI

InChI=1S/C9H12N2OS/c1-2-12-8-6-4-3-5-7(8)11-9(10)13/h3-6H,2H2,1H3,(H3,10,11,13)

InChIKey

VUWYZMBGSSVKLN-UHFFFAOYSA-N

Canonic Smiles

CCOc1ccccc1NC(=S)N

Isomeric Smiles

N(C(=S)N)c1c(cccc1)OCC

Calculated Properties

JChem

Acid pKa

11.060718

H Acceptors

1

H Donor

2

LogD (pH = 5.5)

1.9664154

LogD (pH = 7.4)

1.9663266

Log P

1.966417

Molar Refractivity

58.8004

Polarizability

22.236753

Polar Surface Area

47.28

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