Molecule

ID:80969

General Information

Structure

Molecular Formula

C₅H₇N₃O₂

Molecular Mass

141.12798

Exact Mass

141.05382648

Charge

0

InChI

InChI=1S/C5H7N3O2/c1-4(9)7-8-5(10)2-3-6/h2H2,1H3,(H,7,9)(H,8,10)

InChIKey

LDJVSZQZYWMLQH-UHFFFAOYSA-N

Canonic Smiles

CC(=O)NNC(=O)CC#N

Isomeric Smiles

N#CCC(=O)NNC(=O)C

Calculated Properties

JChem

Acid pKa

4.4471593

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-2.3998063

LogD (pH = 7.4)

-2.6091027

Log P

-1.6695604

Molar Refractivity

32.6552

Polarizability

12.354266

Polar Surface Area

81.99

Rotatable Bonds

2

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