Molecule

ID:52309

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₆N₂S

Molecular Mass

208.32314

Exact Mass

208.10341952

Charge

0

InChI

InChI=1S/C11H16N2S/c1-2-3-9-12-11(14)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)

InChIKey

MXLMUGKRDLWVJZ-UHFFFAOYSA-N

Canonic Smiles

CCCCNC(=S)Nc1ccccc1

Isomeric Smiles

N(C(=S)Nc1ccccc1)CCCC

Calculated Properties

JChem

Acid pKa

9.491687

H Acceptors

0

H Donor

2

LogD (pH = 5.5)

3.3148127

LogD (pH = 7.4)

3.3115275

Log P

3.3148553

Molar Refractivity

66.3589

Polarizability

25.2847

Polar Surface Area

24.06

Rotatable Bonds

4

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