Molecule

ID:41787

General Information

Structure

Molecular Formula

C₆H₅N₃S

Molecular Mass

151.189

Exact Mass

151.02041818

Charge

0

InChI

InChI=1S/C6H5N3S/c1-2-8-9-5(1)6-7-3-4-10-6/h1-4H,(H,8,9)

InChIKey

UZOGLHNKDHOSGA-UHFFFAOYSA-N

Canonic Smiles

c1[nH]nc(c1)c1nccs1

Isomeric Smiles

c1(c2nccs2)n[nH]cc1

Calculated Properties

JChem

Acid pKa

13.705432

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.3467907

LogD (pH = 7.4)

1.3468423

Log P

1.3468431

Molar Refractivity

49.6834

Polarizability

15.216657

Polar Surface Area

41.57

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

No Data Available

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Molecule Details

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References

Bioactivity