Molecule

ID:33348

General Information

Structure

Molecular Formula

C₈H₈N₂S

Molecular Mass

164.22752

Exact Mass

164.04081927

Charge

0

InChI

InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)

InChIKey

UDQCDDZBBZNIFA-UHFFFAOYSA-N

Canonic Smiles

Sc1nc2c([nH]1)cccc2C

Isomeric Smiles

n1c([nH]c2c1c(ccc2)C)S

Calculated Properties

JChem

Acid pKa

8.333253

H Acceptors

1

H Donor

2

LogD (pH = 5.5)

2.4839127

LogD (pH = 7.4)

2.5034692

Log P

2.5503826

Molar Refractivity

47.4928

Polarizability

19.506042

Polar Surface Area

28.68

Rotatable Bonds

0

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