Molecule

ID:52035

General Information

Structure

Molecular Formula

C₁₄H₁₄N₂S

Molecular Mass

242.33936

Exact Mass

242.08776946

Charge

0

InChI

InChI=1S/C14H14N2S/c15-14(17)16-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H3,15,16,17)

InChIKey

ORTDRGIAWHXESM-UHFFFAOYSA-N

Canonic Smiles

NC(=S)NC(c1ccccc1)c1ccccc1

Isomeric Smiles

N(C(=S)N)C(c1ccccc1)c1ccccc1

Calculated Properties

JChem

Acid pKa

12.797357

H Acceptors

0

H Donor

2

LogD (pH = 5.5)

3.2584236

LogD (pH = 7.4)

3.258422

Log P

3.258425

Molar Refractivity

74.9256

Polarizability

29.38058

Polar Surface Area

38.05

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