Molecule

ID:43099

General Information

Structure

MolImage

Molecular Formula

C₈H₈N₄S

Molecular Mass

192.24092

Exact Mass

192.04696728

Charge

0

InChI

InChI=1S/C8H8N4S/c9-8(13)11-6-1-2-7-5(3-6)4-10-12-7/h1-4H,(H,10,12)(H3,9,11,13)

InChIKey

ZGOSCSKDQWDTIK-UHFFFAOYSA-N

Canonic Smiles

NC(=S)Nc1ccc2c(c1)cn[nH]2

Isomeric Smiles

n1[nH]c2c(cc(NC(=S)N)cc2)c1

Calculated Properties

JChem

Acid pKa

9.493311

H Acceptors

1

H Donor

3

LogD (pH = 5.5)

1.0902755

LogD (pH = 7.4)

1.087027

Log P

1.0903422

Molar Refractivity

57.6037

Polarizability

22.206005

Polar Surface Area

66.73

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