Molecule

ID:77237

General Information

Structure

Molecular Formula

C₅H₇N₃OS

Molecular Mass

157.19358

Exact Mass

157.03098286

Charge

0

InChI

InChI=1S/C5H7N3OS/c1-3-2-4(8-9-3)7-5(6)10/h2H,1H3,(H3,6,7,8,10)

InChIKey

WOIJLCXJXDRMJX-UHFFFAOYSA-N

Canonic Smiles

Cc1cc(no1)NC(=S)N

Isomeric Smiles

o1nc(NC(=S)N)cc1C

Calculated Properties

JChem

Acid pKa

10.780023

H Acceptors

1

H Donor

2

LogD (pH = 5.5)

0.92584044

LogD (pH = 7.4)

0.9256715

Log P

0.9258445

Molar Refractivity

44.4938

Polarizability

15.643984

Polar Surface Area

64.08

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity