Molecule

ID:52155

General Information

Structure

MolImage

Molecular Formula

C₈H₁₀N₂S

Molecular Mass

166.2434

Exact Mass

166.05646933

Charge

0

InChI

InChI=1S/C8H10N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11)

InChIKey

IGEQFPWPMCIYDF-UHFFFAOYSA-N

Canonic Smiles

CNC(=S)Nc1ccccc1

Isomeric Smiles

N(C(=S)Nc1ccccc1)C

Calculated Properties

JChem

Acid pKa

9.569053

H Acceptors

0

H Donor

2

LogD (pH = 5.5)

1.9909205

LogD (pH = 7.4)

1.9881697

Log P

1.9909563

Molar Refractivity

52.4853

Polarizability

19.744371

Polar Surface Area

24.06

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