Molecule

ID:66973

General Information

Structure

Molecular Formula

C₅H₂ClIN₄

Molecular Mass

280.45365

Exact Mass

279.90127176

Charge

0

InChI

InChI=1S/C5H2ClIN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)

InChIKey

SZRNPDHDBPGZOA-UHFFFAOYSA-N

Canonic Smiles

Ic1nc(Cl)c2c(n1)nc[nH]2

Isomeric Smiles

[nH]1cnc2nc(nc(c12)Cl)I

Calculated Properties

JChem

Acid pKa

8.268373

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.5303255

LogD (pH = 7.4)

1.4818784

Log P

1.5310806

Molar Refractivity

51.7748

Polarizability

19.781063

Polar Surface Area

54.46

Rotatable Bonds

0

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