Molecule

ID:27639

General Information

Structure

MolImage

Molecular Formula

C₇H₆N₂O₂S₂

Molecular Mass

214.26474

Exact Mass

213.98706944

Charge

0

InChI

InChI=1S/C7H6N2O2S2/c8-13(10,11)7-3-1-6(2-4-7)9-5-12/h1-4H,(H2,8,10,11)

InChIKey

IMDUFDNFSJWYQT-UHFFFAOYSA-N

Canonic Smiles

S=C=Nc1ccc(cc1)S(=O)(=O)N

Isomeric Smiles

S(=O)(=O)(c1ccc(N=C=S)cc1)N

Calculated Properties

JChem

Acid pKa

10.099343

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.6010916

LogD (pH = 7.4)

1.6003338

Log P

1.6011018

Molar Refractivity

55.2788

Polarizability

21.313591

Polar Surface Area

72.52

Rotatable Bonds

2

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