Molecule

ID:41569

General Information

Structure

MolImage

Molecular Formula

C₅H₄ClN₃

Molecular Mass

141.55836

Exact Mass

141.00937482

Charge

0

InChI

InChI=1S/C5H4ClN3/c6-1-5(9)4(2-7)3-8/h1,9H2

InChIKey

ZJEWRHUVGFTSGE-UHFFFAOYSA-N

Canonic Smiles

ClCC(=C(C#N)C#N)N

Isomeric Smiles

C(=C(N)CCl)(C#N)C#N

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.27815077

LogD (pH = 7.4)

-0.27815068

Log P

-0.27815068

Molar Refractivity

35.3733

Polarizability

12.442679

Polar Surface Area

73.6

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